N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine

C180H322N18O3S2 — CID 159768103

IUPACN-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine
SMILESCCCCCCNCCCC.CCCCCNCC(C)(C)C.CCCCCNCCCC.CCCCCNCCCC.CCCCCNCc1c[nH]c2ccccc12.CCCCCNCc1ccsc1.CCCCNCC1CCCCC1.CCCCNCCCc1ccccc1.CCCCNCc1ccc(N2CCCC2)cc1.CCCCNCc1ccc(OC(C)(C)C)cc1.CCCCNCc1ccc(OCCCN(C)C)cc1.CCCCNCc1ccc(OCc2ccccc2)cc1.CCCCNCc1ccccc1.CCCCNCc1ccsc1.CCCNCC1CCCCC1
InChIInChI=1S/C18H23NO.C16H28N2O.C15H24N2.C15H25NO.C14H20N2.C13H21N.C11H23N.C11H17N.C10H17NS.C10H21N.2C10H23N.C9H15NS.2C9H21N/c1-2-3-13-19-14-16-9-11-18(12-10-16)20-15-17-7-5-4-6-8-17;1-4-5-11-17-14-15-7-9-16(10-8-15)19-13-6-12-18(2)3;1-2-3-10-16-13-14-6-8-15(9-7-14)17-11-4-5-12-17;1-5-6-11-16-12-13-7-9-14(10-8-13)17-15(2,3)4;1-2-3-6-9-15-10-12-11-16-14-8-5-4-7-13(12)14;1-2-3-11-14-12-7-10-13-8-5-4-6-9-13;2*1-2-3-9-12-10-11-7-5-4-6-8-11;1-2-3-4-6-11-8-10-5-7-12-9-10;1-2-8-11-9-10-6-4-3-5-7-10;1-5-6-7-8-11-9-10(2,3)4;1-3-5-7-8-10-11-9-6-4-2;1-2-3-5-10-7-9-4-6-11-8-9;2*1-3-5-7-9-10-8-6-4-2/h4-12,19H,2-3,13-15H2,1H3;7-10,17H,4-6,11-14H2,1-3H3;6-9,16H,2-5,10-13H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;4-5,7-8,11,15-16H,2-3,6,9-10H2,1H3;4-6,8-9,14H,2-3,7,10-12H2,1H3;11-12H,2-10H2,1H3;4-8,12H,2-3,9-10H2,1H3;5,7,9,11H,2-4,6,8H2,1H3;10-11H,2-9H2,1H3;11H,5-9H2,1-4H3;11H,3-10H2,1-2H3;4,6,8,10H,2-3,5,7H2,1H3;2*10H,3-9H2,1-2H3
InChIKeyNFTLHTLAOSXHGO-UHFFFAOYSA-N
MW2850.81 g/mol
LogP45.11
Rot. Bonds95

About N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine

N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine (PubChem CID 159768103) has the molecular formula C180H322N18O3S2 and a molecular weight of 2850.81 g/mol. Its IUPAC name is N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine.

Molecular Properties

Compound NameN-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine
PubChem CID159768103
Molecular FormulaC180H322N18O3S2
Molecular Weight2850.81 g/mol
Exact Mass2848.50
IUPAC NameN-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine
SMILESCCCCCCNCCCC.CCCCCNCC(C)(C)C.CCCCCNCCCC.CCCCCNCCCC.CCCCCNCc1c[nH]c2ccccc12.CCCCCNCc1ccsc1.CCCCNCC1CCCCC1.CCCCNCCCc1ccccc1.CCCCNCc1ccc(N2CCCC2)cc1.CCCCNCc1ccc(OC(C)(C)C)cc1.CCCCNCc1ccc(OCCCN(C)C)cc1.CCCCNCc1ccc(OCc2ccccc2)cc1.CCCCNCc1ccccc1.CCCCNCc1ccsc1.CCCNCC1CCCCC1
InChIInChI=1S/C18H23NO.C16H28N2O.C15H24N2.C15H25NO.C14H20N2.C13H21N.C11H23N.C11H17N.C10H17NS.C10H21N.2C10H23N.C9H15NS.2C9H21N/c1-2-3-13-19-14-16-9-11-18(12-10-16)20-15-17-7-5-4-6-8-17;1-4-5-11-17-14-15-7-9-16(10-8-15)19-13-6-12-18(2)3;1-2-3-10-16-13-14-6-8-15(9-7-14)17-11-4-5-12-17;1-5-6-11-16-12-13-7-9-14(10-8-13)17-15(2,3)4;1-2-3-6-9-15-10-12-11-16-14-8-5-4-7-13(12)14;1-2-3-11-14-12-7-10-13-8-5-4-6-9-13;2*1-2-3-9-12-10-11-7-5-4-6-8-11;1-2-3-4-6-11-8-10-5-7-12-9-10;1-2-8-11-9-10-6-4-3-5-7-10;1-5-6-7-8-11-9-10(2,3)4;1-3-5-7-8-10-11-9-6-4-2;1-2-3-5-10-7-9-4-6-11-8-9;2*1-3-5-7-9-10-8-6-4-2/h4-12,19H,2-3,13-15H2,1H3;7-10,17H,4-6,11-14H2,1-3H3;6-9,16H,2-5,10-13H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;4-5,7-8,11,15-16H,2-3,6,9-10H2,1H3;4-6,8-9,14H,2-3,7,10-12H2,1H3;11-12H,2-10H2,1H3;4-8,12H,2-3,9-10H2,1H3;5,7,9,11H,2-4,6,8H2,1H3;10-11H,2-9H2,1H3;11H,5-9H2,1-4H3;11H,3-10H2,1-2H3;4,6,8,10H,2-3,5,7H2,1H3;2*10H,3-9H2,1-2H3
InChIKeyNFTLHTLAOSXHGO-UHFFFAOYSA-N
XLogP45.11
TPSA230.41 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds95
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002850.81
LogP ≤ 545.11
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine?
The IUPAC name of N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine (CID 159768103) is N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine.
What is the SMILES notation for N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine?
The canonical SMILES for N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine is CCCCCCNCCCC.CCCCCNCC(C)(C)C.CCCCCNCCCC.CCCCCNCCCC.CCCCCNCc1c[nH]c2ccccc12.CCCCCNCc1ccsc1.CCCCNCC1CCCCC1.CCCCNCCCc1ccccc1.CCCCNCc1ccc(N2CCCC2)cc1.CCCCNCc1ccc(OC(C)(C)C)cc1.CCCCNCc1ccc(OCCCN(C)C)cc1.CCCCNCc1ccc(OCc2ccccc2)cc1.CCCCNCc1ccccc1.CCCCNCc1ccsc1.CCCNCC1CCCCC1.
What is the InChIKey of N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine?
The InChIKey is NFTLHTLAOSXHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C16H28N2O.C15H24N2.C15H25NO.C14H20N2.C13H21N.C11H23N.C11H17N.C10H17NS.C10H21N.2C10H23N.C9H15NS.2C9H21N/c1-2-3-13-19-14-16-9-11-18(12-10-16)20-15-17-7-5-4-6-8-17;1-4-5-11-17-14-15-7-9-16(10-8-15)19-13-6-12-18(2)3;1-2-3-10-16-13-14-6-8-15(9-7-14)17-11-4-5-12-17;1-5-6-11-16-12-13-7-9-14(10-8-13)17-15(2,3)4;1-2-3-6-9-15-10-12-11-16-14-8-5-4-7-13(12)14;1-2-3-11-14-12-7-10-13-8-5-4-6-9-13;2*1-2-3-9-12-10-11-7-5-4-6-8-11;1-2-3-4-6-11-8-10-5-7-12-9-10;1-2-8-11-9-10-6-4-3-5-7-10;1-5-6-7-8-11-9-10(2,3)4;1-3-5-7-8-10-11-9-6-4-2;1-2-3-5-10-7-9-4-6-11-8-9;2*1-3-5-7-9-10-8-6-4-2/h4-12,19H,2-3,13-15H2,1H3;7-10,17H,4-6,11-14H2,1-3H3;6-9,16H,2-5,10-13H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;4-5,7-8,11,15-16H,2-3,6,9-10H2,1H3;4-6,8-9,14H,2-3,7,10-12H2,1H3;11-12H,2-10H2,1H3;4-8,12H,2-3,9-10H2,1H3;5,7,9,11H,2-4,6,8H2,1H3;10-11H,2-9H2,1H3;11H,5-9H2,1-4H3;11H,3-10H2,1-2H3;4,6,8,10H,2-3,5,7H2,1H3;2*10H,3-9H2,1-2H3.
What are the key properties of N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine?
N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine has a molecular weight of 2850.81 g/mol, XLogP of 45.11, 95 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine is sourced from PubChem (CID 159768103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).