2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine

C18H20ClNO2 — CID 18620192

IUPAC2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)ccc1OC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-21-18-13-15(10-11-20)6-9-17(18)22-12-2-3-14-4-7-16(19)8-5-14/h2-9,13H,10-12,20H2,1H3/b3-2+
InChIKeyQTANJGKLMLXZSX-NSCUHMNNSA-N
MW317.82 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine

2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine (PubChem CID 18620192) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine
PubChem CID18620192
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)ccc1OC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO2/c1-21-18-13-15(10-11-20)6-9-17(18)22-12-2-3-14-4-7-16(19)8-5-14/h2-9,13H,10-12,20H2,1H3/b3-2+
InChIKeyQTANJGKLMLXZSX-NSCUHMNNSA-N
XLogP3.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-chlorophenoxy)-3-methoxyphenyl]ethanamine
CID 118338803
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 20987766
2-[3-chloro-4-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 76914655
2-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 54958174
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
2-[5-(2-aminoethyl)-2-methoxyphenoxy]acetonitrile
CID 60904745
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
2-[3-methoxy-4-(2-methylidenebutoxy)phenyl]ethanamine
CID 66037111
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine?
The IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine (CID 18620192) is 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine is COc1cc(CCN)ccc1OC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine?
The InChIKey is QTANJGKLMLXZSX-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-21-18-13-15(10-11-20)6-9-17(18)22-12-2-3-14-4-7-16(19)8-5-14/h2-9,13H,10-12,20H2,1H3/b3-2+.
What are the key properties of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine?
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine has a molecular weight of 317.82 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoxy]-3-methoxyphenyl]ethanamine is sourced from PubChem (CID 18620192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).