C180H322N18O3S2 — CID 159768103
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.
| Compound Name | 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 |
| Molecular Formula | C180H322N18O3S2 |
| Molecular Weight | 2850.81 g/mol |
| Exact Mass | 2848.50 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | NFTLHTLAOSXHGO-UHFFFAOYSA-N |
| XLogP | 45.11 |
| TPSA | 230.41 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 95 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2850.81 |
| LogP ≤ 5 | 45.11 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 22 |
| 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'} |
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