(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine

C8H16ClN — CID 107900963

IUPAC(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/Cl
InChIInChI=1S/C8H16ClN/c1-8(2)7-10-6-4-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeyBRRPLCNYIUSZFK-HWKANZROSA-N
MW161.68 g/mol
LogP2.37
Rot. Bonds5

About (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine

(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 107900963) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID107900963
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/Cl
InChIInChI=1S/C8H16ClN/c1-8(2)7-10-6-4-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeyBRRPLCNYIUSZFK-HWKANZROSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-chloro-N-(2-methylpropyl)but-3-en-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 (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine (CID 107900963) is (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine is CC(C)CNCC/C=C/Cl.
What is the InChIKey of (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is BRRPLCNYIUSZFK-HWKANZROSA-N. The full InChI is InChI=1S/C8H16ClN/c1-8(2)7-10-6-4-3-5-9/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine?
(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 161.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 107900963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).