(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine

C13H18ClNO — CID 103092349

IUPAC(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine
SMILESCCNC(C)/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-4-15-10(2)5-6-11-7-8-13(16-3)12(14)9-11/h5-10,15H,4H2,1-3H3/b6-5+
InChIKeyFXJOGOYLKFDYFG-AATRIKPKSA-N
MW239.75 g/mol
LogP3.36
Rot. Bonds5

About (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine

(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine (PubChem CID 103092349) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine
PubChem CID103092349
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine
SMILESCCNC(C)/C=C/c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-4-15-10(2)5-6-11-7-8-13(16-3)12(14)9-11/h5-10,15H,4H2,1-3H3/b6-5+
InChIKeyFXJOGOYLKFDYFG-AATRIKPKSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-3-(ethylamino)but-1-enyl]-2-methoxyphenol
CID 103092341
(E)-N-ethyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-amine
CID 103092393
2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79339633
(E)-4-(4-bromo-3-methylphenyl)-N-ethylbut-3-en-2-amine
CID 103092540
3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334564
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
N-[(2R)-butan-2-yl]-N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]oxamide
CID 8900411
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
(E)-4-(3-chloro-4,5-dimethoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093259
2-chloro-4-ethenyl-1-methoxybenzene
CID 11147958
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine?
The IUPAC name of (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine (CID 103092349) is (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine is CCNC(C)/C=C/c1ccc(OC)c(Cl)c1.
What is the InChIKey of (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine?
The InChIKey is FXJOGOYLKFDYFG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-15-10(2)5-6-11-7-8-13(16-3)12(14)9-11/h5-10,15H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine?
(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine has a molecular weight of 239.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine is sourced from PubChem (CID 103092349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).