(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine

C11H14ClNO2 — CID 117327748

IUPAC(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(Cl)c(/C=C/CN)cc1OC
InChIInChI=1S/C11H14ClNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyWPJFUOLQGSRPAB-ONEGZZNKSA-N
MW227.69 g/mol
LogP2.33
Rot. Bonds4

About (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine

(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine (PubChem CID 117327748) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
PubChem CID117327748
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(Cl)c(/C=C/CN)cc1OC
InChIInChI=1S/C11H14ClNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyWPJFUOLQGSRPAB-ONEGZZNKSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4,5-dimethoxy-2-[(E)-prop-1-enyl]benzene
CID 46906491
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
CID 117302321
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
CID 117392435
(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117392432
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117391619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine (CID 117327748) is (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine is COc1cc(Cl)c(/C=C/CN)cc1OC.
What is the InChIKey of (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine?
The InChIKey is WPJFUOLQGSRPAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine?
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine has a molecular weight of 227.69 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117327748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).