N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine

C16H17ClFNO2 — CID 60615931

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-20-15-6-4-12(8-16(15)21-2)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19H,9-10H2,1-2H3
InChIKeyYEZBGANXKLTAIF-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.79
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 60615931) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID60615931
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-20-15-6-4-12(8-16(15)21-2)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19H,9-10H2,1-2H3
InChIKeyYEZBGANXKLTAIF-UHFFFAOYSA-N
XLogP3.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
1-(3,4-dimethoxyphenyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 119113161
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275
1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60615872
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 60615929
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
1-(3-chloro-4-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 81145864
1-(3-chloro-4-fluorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 81144859
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine (CID 60615931) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CNCc2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is YEZBGANXKLTAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-15-6-4-12(8-16(15)21-2)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19H,9-10H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 309.77 g/mol, XLogP of 3.79, 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-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 60615931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).