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

C13H18ClN — CID 104591435

IUPAC(E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine
SMILESCC(CNC/C=C/CCl)c1ccccc1
InChIInChI=1S/C13H18ClN/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h2-8,12,15H,9-11H2,1H3/b6-5+
InChIKeyGBTUJFYIPNPZLC-AATRIKPKSA-N
MW223.75 g/mol
LogP3.17
Rot. Bonds6

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

(E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine (PubChem CID 104591435) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine
PubChem CID104591435
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine
SMILESCC(CNC/C=C/CCl)c1ccccc1
InChIInChI=1S/C13H18ClN/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h2-8,12,15H,9-11H2,1H3/b6-5+
InChIKeyGBTUJFYIPNPZLC-AATRIKPKSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.17
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

(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159
2-methyl-N-(2-phenylpropyl)propan-1-amine;hydrochloride
CID 17157782
5-chloropent-3-en-2-ylbenzene
CID 71345200
N-[(4-ethylphenyl)methyl]-2-phenylpropan-1-amine
CID 43079999
N-(3-fluoropropyl)-2-phenylpropan-1-amine
CID 104591480
(1R)-1-phenyl-2-(2-phenylpropylamino)ethanol
CID 67763390
1-phenyl-2-(2-phenylpropylamino)ethanol
CID 17158257
3-methyl-N-(2-phenylpropyl)butan-1-amine
CID 17207090
1-(2-phenylpropylamino)propan-2-ol;hydrochloride
CID 17157480
(2S)-2-(cyclodecapentaenyl)-N-methylpropan-1-amine
CID 166722722
2,4-dimethyl-N-(2-phenylpropyl)pentan-1-amine
CID 114200183
N-[2-(4-chlorophenyl)ethyl]-2-phenylpropan-1-amine;hydrochloride
CID 17208769

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine (CID 104591435) is (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine is CC(CNC/C=C/CCl)c1ccccc1.
What is the InChIKey of (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine?
The InChIKey is GBTUJFYIPNPZLC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18ClN/c1-12(11-15-10-6-5-9-14)13-7-3-2-4-8-13/h2-8,12,15H,9-11H2,1H3/b6-5+.
What are the key properties of (E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-phenylpropyl)but-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.17, 6 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-phenylpropyl)but-2-en-1-amine is sourced from PubChem (CID 104591435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).