(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine

C13H18ClNO — CID 117352025

IUPAC(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCOc1c(Cl)cc(/C=C/CN)cc1C(C)C
InChIInChI=1S/C13H18ClNO/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyYTMFLGIAOSAXBV-SNAWJCMRSA-N
MW239.75 g/mol
LogP3.44
Rot. Bonds4

About (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine

(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine (PubChem CID 117352025) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
PubChem CID117352025
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCOc1c(Cl)cc(/C=C/CN)cc1C(C)C
InChIInChI=1S/C13H18ClNO/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyYTMFLGIAOSAXBV-SNAWJCMRSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
CID 76996980
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117354184
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117392432
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-en-1-ol
CID 79334314
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050
5-[(E)-3-aminoprop-1-enyl]-3-ethoxy-2-methoxyphenol
CID 117319602
(1R)-1-(3,5-dichloro-2-methoxyphenyl)ethane-1,2-diamine
CID 66517963
(E)-3-(3-chloro-4-ethoxyphenyl)prop-2-en-1-amine
CID 82284249

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine (CID 117352025) is (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine is COc1c(Cl)cc(/C=C/CN)cc1C(C)C.
What is the InChIKey of (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine?
The InChIKey is YTMFLGIAOSAXBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)11-7-10(5-4-6-15)8-12(14)13(11)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine?
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117352025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).