N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine

C11H20ClN — CID 81429126

IUPACN-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine
SMILESCC1(NC/C=C/CCl)CCCCC1
InChIInChI=1S/C11H20ClN/c1-11(7-3-2-4-8-11)13-10-6-5-9-12/h5-6,13H,2-4,7-10H2,1H3/b6-5+
InChIKeyFQNXYZNOBTUWPQ-AATRIKPKSA-N
MW201.74 g/mol
LogP3.09
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine

N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine (PubChem CID 81429126) has the molecular formula C11H20ClN and a molecular weight of 201.74 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine
PubChem CID81429126
Molecular FormulaC11H20ClN
Molecular Weight201.74 g/mol
Exact Mass201.13
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine
SMILESCC1(NC/C=C/CCl)CCCCC1
InChIInChI=1S/C11H20ClN/c1-11(7-3-2-4-8-11)13-10-6-5-9-12/h5-6,13H,2-4,7-10H2,1H3/b6-5+
InChIKeyFQNXYZNOBTUWPQ-AATRIKPKSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.74
LogP ≤ 53.09
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]-1-methylcyclohexan-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]-1-methylcyclohexan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine (CID 81429126) is N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine is CC1(NC/C=C/CCl)CCCCC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine?
The InChIKey is FQNXYZNOBTUWPQ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20ClN/c1-11(7-3-2-4-8-11)13-10-6-5-9-12/h5-6,13H,2-4,7-10H2,1H3/b6-5+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-1-methylcyclohexan-1-amine has a molecular weight of 201.74 g/mol, XLogP of 3.09, 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]-1-methylcyclohexan-1-amine is sourced from PubChem (CID 81429126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).