N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine

C23H46N2 — CID 21075998

IUPACN-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine
SMILESCCCCNC1CCC(CC2CCC(NCCCC)C(C)C2)CC1C
InChIInChI=1S/C23H46N2/c1-5-7-13-24-22-11-9-20(15-18(22)3)17-21-10-12-23(19(4)16-21)25-14-8-6-2/h18-25H,5-17H2,1-4H3
InChIKeyYRLWVDMOEUNLRB-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.77
Rot. Bonds10

About N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine

N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine (PubChem CID 21075998) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine
PubChem CID21075998
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC NameN-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine
SMILESCCCCNC1CCC(CC2CCC(NCCCC)C(C)C2)CC1C
InChIInChI=1S/C23H46N2/c1-5-7-13-24-22-11-9-20(15-18(22)3)17-21-10-12-23(19(4)16-21)25-14-8-6-2/h18-25H,5-17H2,1-4H3
InChIKeyYRLWVDMOEUNLRB-UHFFFAOYSA-N
XLogP5.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bis(4-amino-3-methylcyclohexyl)methane
CID 91555
4,4'-Methylenebis(N-sec-butylcyclohexamine)
CID 21885336
N'-(2-adamantyl)-N-(3,7-dimethyloctyl)ethane-1,2-diamine
CID 46203796
Bis-(4-amino-3,5-dimethylcyclohexyl)methane
CID 13387417
1-dodecyl-N-ethyladamantan-2-amine
CID 44457362
N'-(2-adamantyl)-N-(3,7,11-trimethyldodecyl)ethane-1,2-diamine
CID 46203798
2-Adamantanamine, N-butyl-, hydrochloride
CID 38256
1-decyl-N-ethyladamantan-2-amine
CID 44457364
N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride
CID 90674828
N'-[3-(1,5-dicyclohexylpentan-3-ylamino)propyl]propane-1,3-diamine;hydrochloride
CID 90674830
N'-[3-(1,7-dicyclohexylheptan-4-ylamino)propyl]propane-1,3-diamine;hydrochloride
CID 90674831
N'-[3-(1,9-dicyclohexylnonan-5-ylamino)propyl]propane-1,3-diamine;hydrochloride
CID 90674832

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine?
The IUPAC name of N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine (CID 21075998) is N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine is CCCCNC1CCC(CC2CCC(NCCCC)C(C)C2)CC1C.
What is the InChIKey of N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine?
The InChIKey is YRLWVDMOEUNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-5-7-13-24-22-11-9-20(15-18(22)3)17-21-10-12-23(19(4)16-21)25-14-8-6-2/h18-25H,5-17H2,1-4H3.
What are the key properties of N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine?
N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine has a molecular weight of 350.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[4-(butylamino)-3-methylcyclohexyl]methyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 21075998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).