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

C13H18ClNO — CID 81429687

IUPAC(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine
SMILESCOc1ccccc1[C@H](C)NC/C=C/CCl
InChIInChI=1S/C13H18ClNO/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-8,11,15H,9-10H2,1-2H3/b6-5+/t11-/m0/s1
InChIKeyUPDYFIJIHJBHNM-QRGHLMKCSA-N
MW239.75 g/mol
LogP3.14
Rot. Bonds6

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

(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine (PubChem CID 81429687) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine
PubChem CID81429687
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine
SMILESCOc1ccccc1[C@H](C)NC/C=C/CCl
InChIInChI=1S/C13H18ClNO/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-8,11,15H,9-10H2,1-2H3/b6-5+/t11-/m0/s1
InChIKeyUPDYFIJIHJBHNM-QRGHLMKCSA-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'}

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Related Compounds

(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 107900160
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
N-[1-(2-methoxyphenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 118539040
(1R)-1-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 28624444
1-(2-methoxyphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54941073
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81396737
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-(2-methoxyphenyl)ethanamine
CID 81388530
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
1-[1-(2-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239100

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine (CID 81429687) is (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine is COc1ccccc1[C@H](C)NC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine?
The InChIKey is UPDYFIJIHJBHNM-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-8,11,15H,9-10H2,1-2H3/b6-5+/t11-/m0/s1.
What are the key properties of (E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[(1S)-1-(2-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-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).