N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine

C17H19ClFNO2 — CID 119165246

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(OC)c(C(C)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO2/c1-11(14-9-13(21-2)5-7-17(14)22-3)20-10-12-4-6-16(19)15(18)8-12/h4-9,11,20H,10H2,1-3H3
InChIKeyIXHWBGLUQXPSNW-UHFFFAOYSA-N
MW323.80 g/mol
LogP4.35
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine (PubChem CID 119165246) has the molecular formula C17H19ClFNO2 and a molecular weight of 323.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
PubChem CID119165246
Molecular FormulaC17H19ClFNO2
Molecular Weight323.80 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(OC)c(C(C)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO2/c1-11(14-9-13(21-2)5-7-17(14)22-3)20-10-12-4-6-16(19)15(18)8-12/h4-9,11,20H,10H2,1-3H3
InChIKeyIXHWBGLUQXPSNW-UHFFFAOYSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
CID 43224440
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 106816460
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
N-[(3,5-dichlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 60789929
1-(2,5-dimethoxyphenyl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 62994899
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178128
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 9229558
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275
(1S)-1-(2,5-dimethoxyphenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 9396251
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43194863

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine (CID 119165246) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine is COc1ccc(OC)c(C(C)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine?
The InChIKey is IXHWBGLUQXPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO2/c1-11(14-9-13(21-2)5-7-17(14)22-3)20-10-12-4-6-16(19)15(18)8-12/h4-9,11,20H,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine has a molecular weight of 323.80 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 119165246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).