N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine

C12H22ClN — CID 81430850

IUPACN-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC/C=C/CCl)CC1C
InChIInChI=1S/C12H22ClN/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12,14H,5-9H2,1-2H3/b4-3+
InChIKeySBGILLCAAFDBFF-ONEGZZNKSA-N
MW215.77 g/mol
LogP3.20
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine

N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine (PubChem CID 81430850) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine
PubChem CID81430850
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC/C=C/CCl)CC1C
InChIInChI=1S/C12H22ClN/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12,14H,5-9H2,1-2H3/b4-3+
InChIKeySBGILLCAAFDBFF-ONEGZZNKSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-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-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine (CID 81430850) is N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine is CC1CCC(NC/C=C/CCl)CC1C.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine?
The InChIKey is SBGILLCAAFDBFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H22ClN/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12,14H,5-9H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine has a molecular weight of 215.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 81430850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).