(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine

C13H18ClNO2 — CID 113350601

IUPAC(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESCOc1ccc(C(C)NC/C=C/Cl)cc1OC
InChIInChI=1S/C13H18ClNO2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h4-7,9-10,15H,8H2,1-3H3/b7-4+
InChIKeyPMAFXGJKTJHENL-QPJJXVBHSA-N
MW255.75 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine

(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 113350601) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID113350601
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESCOc1ccc(C(C)NC/C=C/Cl)cc1OC
InChIInChI=1S/C13H18ClNO2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h4-7,9-10,15H,8H2,1-3H3/b7-4+
InChIKeyPMAFXGJKTJHENL-QPJJXVBHSA-N
XLogP3.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 107900160
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
CID 61172770
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441990
1-(3,4-dimethoxyphenyl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80711317
1-(3,4-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 55109973
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 11587966
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine (CID 113350601) is (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine is COc1ccc(C(C)NC/C=C/Cl)cc1OC.
What is the InChIKey of (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is PMAFXGJKTJHENL-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(15-8-4-7-14)11-5-6-12(16-2)13(9-11)17-3/h4-7,9-10,15H,8H2,1-3H3/b7-4+.
What are the key properties of (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
(E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 255.75 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 113350601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).