(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine

C12H16ClNO — CID 107900160

IUPAC(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESCOc1ccccc1[C@H](C)NC/C=C/Cl
InChIInChI=1S/C12H16ClNO/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-8,10,14H,9H2,1-2H3/b8-5+/t10-/m0/s1
InChIKeyUNTYSXSFFMWVID-YVFTVSHDSA-N
MW225.72 g/mol
LogP3.10
Rot. Bonds5

About (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine

(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 107900160) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID107900160
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
SMILESCOc1ccccc1[C@H](C)NC/C=C/Cl
InChIInChI=1S/C12H16ClNO/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-8,10,14H,9H2,1-2H3/b8-5+/t10-/m0/s1
InChIKeyUNTYSXSFFMWVID-YVFTVSHDSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81429687
N-[1-(2-methoxyphenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 118539040
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
(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107440
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylpropan-1-amine
CID 81397712
1-[1-(2-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239100
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylpentan-1-amine
CID 81397104

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine (CID 107900160) is (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine is COc1ccccc1[C@H](C)NC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is UNTYSXSFFMWVID-YVFTVSHDSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-8,10,14H,9H2,1-2H3/b8-5+/t10-/m0/s1.
What are the key properties of (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine?
(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 225.72 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 107900160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).