(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine

C13H18ClNO — CID 81430269

IUPAC(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
SMILESCOc1ccc(C(C)NC/C=C/CCl)cc1
InChIInChI=1S/C13H18ClNO/c1-11(15-10-4-3-9-14)12-5-7-13(16-2)8-6-12/h3-8,11,15H,9-10H2,1-2H3/b4-3+
InChIKeyYONCVNMJYKRRQM-ONEGZZNKSA-N
MW239.75 g/mol
LogP3.14
Rot. Bonds6

About (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine (PubChem CID 81430269) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
PubChem CID81430269
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
SMILESCOc1ccc(C(C)NC/C=C/CCl)cc1
InChIInChI=1S/C13H18ClNO/c1-11(15-10-4-3-9-14)12-5-7-13(16-2)8-6-12/h3-8,11,15H,9-10H2,1-2H3/b4-3+
InChIKeyYONCVNMJYKRRQM-ONEGZZNKSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-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

Related Compounds

(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 107899124
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81429687
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437933
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
N-[(3,5-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 62050092
1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 71136549
N-[(1R)-1-(4-methoxyphenyl)ethyl]but-3-en-1-amine
CID 71661481
(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
CID 81430984
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine (CID 81430269) is (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine is COc1ccc(C(C)NC/C=C/CCl)cc1.
What is the InChIKey of (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine?
The InChIKey is YONCVNMJYKRRQM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-11(15-10-4-3-9-14)12-5-7-13(16-2)8-6-12/h3-8,11,15H,9-10H2,1-2H3/b4-3+.
What are the key properties of (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81430269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).