(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine

C13H18ClN — CID 106899632

IUPAC(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine
SMILESCCc1ccc(CNC/C=C/CCl)cc1
InChIInChI=1S/C13H18ClN/c1-2-12-5-7-13(8-6-12)11-15-10-4-3-9-14/h3-8,15H,2,9-11H2,1H3/b4-3+
InChIKeyJZAXJILEMKKGRY-ONEGZZNKSA-N
MW223.75 g/mol
LogP3.13
Rot. Bonds6

About (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine (PubChem CID 106899632) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine
PubChem CID106899632
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine
SMILESCCc1ccc(CNC/C=C/CCl)cc1
InChIInChI=1S/C13H18ClN/c1-2-12-5-7-13(8-6-12)11-15-10-4-3-9-14/h3-8,15H,2,9-11H2,1H3/b4-3+
InChIKeyJZAXJILEMKKGRY-ONEGZZNKSA-N
XLogP3.13
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 ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine (CID 106899632) is (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine is CCc1ccc(CNC/C=C/CCl)cc1.
What is the InChIKey of (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine?
The InChIKey is JZAXJILEMKKGRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18ClN/c1-2-12-5-7-13(8-6-12)11-15-10-4-3-9-14/h3-8,15H,2,9-11H2,1H3/b4-3+.
What are the key properties of (E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(4-ethylphenyl)methyl]but-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.13, 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-[(4-ethylphenyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 106899632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).