N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine

C19H38ClN — CID 106122733

IUPACN-[(3-chlorocyclohexyl)methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCC1CCCC(Cl)C1
InChIInChI=1S/C19H38ClN/c1-2-3-4-5-6-7-8-9-10-11-15-21-17-18-13-12-14-19(20)16-18/h18-19,21H,2-17H2,1H3
InChIKeyWZJVLFYZOQDCGJ-UHFFFAOYSA-N
MW315.97 g/mol
LogP6.29
Rot. Bonds13

About N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine

N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine (PubChem CID 106122733) has the molecular formula C19H38ClN and a molecular weight of 315.97 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]dodecan-1-amine
PubChem CID106122733
Molecular FormulaC19H38ClN
Molecular Weight315.97 g/mol
Exact Mass315.27
IUPAC NameN-[(3-chlorocyclohexyl)methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCC1CCCC(Cl)C1
InChIInChI=1S/C19H38ClN/c1-2-3-4-5-6-7-8-9-10-11-15-21-17-18-13-12-14-19(20)16-18/h18-19,21H,2-17H2,1H3
InChIKeyWZJVLFYZOQDCGJ-UHFFFAOYSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.97
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine (CID 106122733) is N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine is CCCCCCCCCCCCNCC1CCCC(Cl)C1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine?
The InChIKey is WZJVLFYZOQDCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38ClN/c1-2-3-4-5-6-7-8-9-10-11-15-21-17-18-13-12-14-19(20)16-18/h18-19,21H,2-17H2,1H3.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine?
N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine has a molecular weight of 315.97 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine is sourced from PubChem (CID 106122733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).