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

C13H18ClNO2 — CID 117392432

IUPAC(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
SMILESCCc1c(/C=C/CN)cc(Cl)c(OC)c1OC
InChIInChI=1S/C13H18ClNO2/c1-4-10-9(6-5-7-15)8-11(14)13(17-3)12(10)16-2/h5-6,8H,4,7,15H2,1-3H3/b6-5+
InChIKeyNPUDVKPXRGQUPG-AATRIKPKSA-N
MW255.75 g/mol
LogP2.89
Rot. Bonds5

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

(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine (PubChem CID 117392432) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
PubChem CID117392432
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
SMILESCCc1c(/C=C/CN)cc(Cl)c(OC)c1OC
InChIInChI=1S/C13H18ClNO2/c1-4-10-9(6-5-7-15)8-11(14)13(17-3)12(10)16-2/h5-6,8H,4,7,15H2,1-3H3/b6-5+
InChIKeyNPUDVKPXRGQUPG-AATRIKPKSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
CID 117302321
2-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)propan-2-amine
CID 117398199
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117331523
3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117432464
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117352025
O-[2-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)ethyl]hydroxylamine
CID 117403658
[1-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)cyclopentyl]methanamine
CID 117479564
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine (CID 117392432) is (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine is CCc1c(/C=C/CN)cc(Cl)c(OC)c1OC.
What is the InChIKey of (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine?
The InChIKey is NPUDVKPXRGQUPG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-10-9(6-5-7-15)8-11(14)13(17-3)12(10)16-2/h5-6,8H,4,7,15H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine?
(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine has a molecular weight of 255.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117392432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).