N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine

C12H22ClN — CID 77051732

IUPACN-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine
SMILESCCN(CC=CCCl)C1CCCCC1
InChIInChI=1S/C12H22ClN/c1-2-14(11-7-6-10-13)12-8-4-3-5-9-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKYTVQWFREJVYIC-UHFFFAOYSA-N
MW215.77 g/mol
LogP3.44
Rot. Bonds5

About N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine

N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine (PubChem CID 77051732) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine
PubChem CID77051732
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC NameN-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine
SMILESCCN(CC=CCCl)C1CCCCC1
InChIInChI=1S/C12H22ClN/c1-2-14(11-7-6-10-13)12-8-4-3-5-9-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKYTVQWFREJVYIC-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
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-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine 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-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine?
The IUPAC name of N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine (CID 77051732) is N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine.
What is the SMILES notation for N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine?
The canonical SMILES for N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine is CCN(CC=CCCl)C1CCCCC1.
What is the InChIKey of N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine?
The InChIKey is KYTVQWFREJVYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN/c1-2-14(11-7-6-10-13)12-8-4-3-5-9-12/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine?
N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine has a molecular weight of 215.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine is sourced from PubChem (CID 77051732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).