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

C10H18ClN — CID 81429266

IUPACN-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine
SMILESCC1(NC/C=C/CCl)CCCC1
InChIInChI=1S/C10H18ClN/c1-10(6-2-3-7-10)12-9-5-4-8-11/h4-5,12H,2-3,6-9H2,1H3/b5-4+
InChIKeyXRLGACFTMLDIHL-SNAWJCMRSA-N
MW187.71 g/mol
LogP2.70
Rot. Bonds4

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

N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine (PubChem CID 81429266) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine
PubChem CID81429266
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine
SMILESCC1(NC/C=C/CCl)CCCC1
InChIInChI=1S/C10H18ClN/c1-10(6-2-3-7-10)12-9-5-4-8-11/h4-5,12H,2-3,6-9H2,1H3/b5-4+
InChIKeyXRLGACFTMLDIHL-SNAWJCMRSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.70
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-methylcyclopentan-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-methylcyclopentan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine (CID 81429266) is N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine is CC1(NC/C=C/CCl)CCCC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine?
The InChIKey is XRLGACFTMLDIHL-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18ClN/c1-10(6-2-3-7-10)12-9-5-4-8-11/h4-5,12H,2-3,6-9H2,1H3/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-1-methylcyclopentan-1-amine has a molecular weight of 187.71 g/mol, XLogP of 2.70, 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-methylcyclopentan-1-amine is sourced from PubChem (CID 81429266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).