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

C13H18ClNO2 — CID 117392435

IUPAC(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(Cl)cc(/C=C/CN)c1OC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)17-13-10(5-4-6-15)7-11(14)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeySFDWLEMCRKRGLG-SNAWJCMRSA-N
MW255.75 g/mol
LogP3.11
Rot. Bonds5

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

(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine (PubChem CID 117392435) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
PubChem CID117392435
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine
SMILESCOc1cc(Cl)cc(/C=C/CN)c1OC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)17-13-10(5-4-6-15)7-11(14)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeySFDWLEMCRKRGLG-SNAWJCMRSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methylidenehydrazine
CID 168530261
(E)-3-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117423212
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900
3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propan-1-amine
CID 117398109
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine (CID 117392435) is (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine is COc1cc(Cl)cc(/C=C/CN)c1OC(C)C.
What is the InChIKey of (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine?
The InChIKey is SFDWLEMCRKRGLG-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)17-13-10(5-4-6-15)7-11(14)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine?
(E)-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine has a molecular weight of 255.75 g/mol, XLogP of 3.11, 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-3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117392435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).