(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine

C14H20ClN — CID 142926236

IUPAC(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine
SMILESC=C(NCCCC)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN/c1-4-5-10-16-12(3)11(2)13-6-8-14(15)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyKWYROXAIRMVGBX-NSHDSACASA-N
MW237.77 g/mol
LogP4.35
Rot. Bonds6

About (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine

(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine (PubChem CID 142926236) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine.

Molecular Properties

Compound Name(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine
PubChem CID142926236
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine
SMILESC=C(NCCCC)[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN/c1-4-5-10-16-12(3)11(2)13-6-8-14(15)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyKWYROXAIRMVGBX-NSHDSACASA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-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 (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine?
The IUPAC name of (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine (CID 142926236) is (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine.
What is the SMILES notation for (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine?
The canonical SMILES for (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine is C=C(NCCCC)[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine?
The InChIKey is KWYROXAIRMVGBX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClN/c1-4-5-10-16-12(3)11(2)13-6-8-14(15)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine?
(3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine has a molecular weight of 237.77 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-butyl-3-(4-chlorophenyl)but-1-en-2-amine is sourced from PubChem (CID 142926236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).