N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine

C21H35N — CID 63522017

IUPACN-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine
SMILESCCCCC1CCC(CNCCC)(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N/c1-3-5-9-19-12-14-21(15-13-19,18-22-16-4-2)17-20-10-7-6-8-11-20/h6-8,10-11,19,22H,3-5,9,12-18H2,1-2H3
InChIKeyMQYABIHOPKMLEC-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.60
Rot. Bonds9

About N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine

N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine (PubChem CID 63522017) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine
PubChem CID63522017
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC NameN-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine
SMILESCCCCC1CCC(CNCCC)(Cc2ccccc2)CC1
InChIInChI=1S/C21H35N/c1-3-5-9-19-12-14-21(15-13-19,18-22-16-4-2)17-20-10-7-6-8-11-20/h6-8,10-11,19,22H,3-5,9,12-18H2,1-2H3
InChIKeyMQYABIHOPKMLEC-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzyl-4-butylcyclohexyl)methyl]cyclopropanamine
CID 63521307
N-[[4-butyl-1-(furan-3-ylmethyl)cyclohexyl]methyl]propan-1-amine
CID 83178610
N-[[4-butyl-1-(2-methoxyethyl)cyclohexyl]methyl]propan-1-amine
CID 63522013
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
N-[(1,4-dibutylcyclohexyl)methyl]ethanamine
CID 63523259
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
4-pentyl-1-N,1-N'-diphenylcyclohexane-1,1-diamine
CID 57169431
[4-butyl-1-[(3,5-dimethylphenyl)methyl]cyclohexyl]methanol
CID 66026290
N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]propan-1-amine
CID 102940561
N-[[1-[(4-propan-2-ylphenyl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66025103
N-[(4-butyl-1-pentan-2-ylcyclohexyl)methyl]propan-1-amine
CID 107897304
N-[(1-benzylcyclopropyl)methyl]cyclopropanamine
CID 66026239

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine (CID 63522017) is N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine is CCCCC1CCC(CNCCC)(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine?
The InChIKey is MQYABIHOPKMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-3-5-9-19-12-14-21(15-13-19,18-22-16-4-2)17-20-10-7-6-8-11-20/h6-8,10-11,19,22H,3-5,9,12-18H2,1-2H3.
What are the key properties of N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine?
N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine has a molecular weight of 301.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 63522017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).