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

C13H18ClN — CID 81429531

IUPAC(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
SMILESClC/C=C/CNCCCc1ccccc1
InChIInChI=1S/C13H18ClN/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,15H,6,9-12H2/b5-4+
InChIKeyGMQJTBHCPZLSFC-SNAWJCMRSA-N
MW223.75 g/mol
LogP3.00
Rot. Bonds7

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

(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine (PubChem CID 81429531) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
PubChem CID81429531
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
SMILESClC/C=C/CNCCCc1ccccc1
InChIInChI=1S/C13H18ClN/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,15H,6,9-12H2/b5-4+
InChIKeyGMQJTBHCPZLSFC-SNAWJCMRSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(chloromethyl)-3-phenylpropan-1-amine
CID 141240015
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
CID 141396605
[(E)-5-chloropent-3-enyl]benzene
CID 101263863
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine
CID 81429262
N-(2-bromoethyl)-3-phenylpropan-1-amine
CID 68743153
2-(3-phenylpropylamino)ethanol
CID 19012091
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
4-bromo-N-(3-phenylpropyl)butan-1-amine
CID 106844820

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine (CID 81429531) is (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine is ClC/C=C/CNCCCc1ccccc1.
What is the InChIKey of (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine?
The InChIKey is GMQJTBHCPZLSFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18ClN/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,15H,6,9-12H2/b5-4+.
What are the key properties of (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine is sourced from PubChem (CID 81429531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).