N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine

C17H26ClN — CID 81320693

IUPACN-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
SMILESCC(NC1CCC(C)(C)CC1C)c1ccccc1Cl
InChIInChI=1S/C17H26ClN/c1-12-11-17(3,4)10-9-16(12)19-13(2)14-7-5-6-8-15(14)18/h5-8,12-13,16,19H,9-11H2,1-4H3
InChIKeyDZEIORUSYKVXCX-UHFFFAOYSA-N
MW279.85 g/mol
LogP5.21
Rot. Bonds3

About N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine

N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 81320693) has the molecular formula C17H26ClN and a molecular weight of 279.85 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
PubChem CID81320693
Molecular FormulaC17H26ClN
Molecular Weight279.85 g/mol
Exact Mass279.18
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
SMILESCC(NC1CCC(C)(C)CC1C)c1ccccc1Cl
InChIInChI=1S/C17H26ClN/c1-12-11-17(3,4)10-9-16(12)19-13(2)14-7-5-6-8-15(14)18/h5-8,12-13,16,19H,9-11H2,1-4H3
InChIKeyDZEIORUSYKVXCX-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,4-trimethyl-N-[(1R)-1-pyridin-2-ylethyl]cyclohexan-1-amine
CID 81401371
N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
CID 81321511
N-[(1R)-1-(2-bromophenyl)ethyl]-2,4,4-trimethylcyclopentan-1-amine
CID 106662665
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
CID 81321039
N-[1-(4-chlorophenyl)propan-2-yl]-2,4,4-trimethylcyclohexan-1-amine
CID 81320624
2,4,4-trimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 81360676
2,4,4-trimethyl-N-[1-(5-methylfuran-2-yl)ethyl]cyclohexan-1-amine
CID 81321021
N-[1-(2-chlorophenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 43081366
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 81379546
2-[1-(2-chlorophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103245807
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]cyclobutane-1-carboxylic acid
CID 103260204
N-[(1R)-1-(2-chlorophenyl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 81377645

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine (CID 81320693) is N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine is CC(NC1CCC(C)(C)CC1C)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is DZEIORUSYKVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-12-11-17(3,4)10-9-16(12)19-13(2)14-7-5-6-8-15(14)18/h5-8,12-13,16,19H,9-11H2,1-4H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 279.85 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81320693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).