1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine

C17H21FN2O — CID 107519984

IUPAC1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOc1cccc(CN(C)CC(N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H21FN2O/c1-20(11-13-4-3-5-16(10-13)21-2)12-17(19)14-6-8-15(18)9-7-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyVKABJDPPMCUJBC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.97
Rot. Bonds6

About 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine

1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 107519984) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID107519984
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOc1cccc(CN(C)CC(N)c2ccc(F)cc2)c1
InChIInChI=1S/C17H21FN2O/c1-20(11-13-4-3-5-16(10-13)21-2)12-17(19)14-6-8-15(18)9-7-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyVKABJDPPMCUJBC-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-1-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 18070991
1-(4-fluorophenyl)-N'-[(4-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 107519967
1-(3-methoxyphenyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563312
(2S)-3-cyclopropyl-1-N-[(3-methoxyphenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 112736512
3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
CID 55098188
1-(4-methoxyphenyl)-N'-methyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 65487404
1-N-[(3-methoxyphenyl)methyl]-1-N,2-N-dimethylpentane-1,2-diamine
CID 62042937

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine (CID 107519984) is 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine is COc1cccc(CN(C)CC(N)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is VKABJDPPMCUJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-20(11-13-4-3-5-16(10-13)21-2)12-17(19)14-6-8-15(18)9-7-14/h3-10,17H,11-12,19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine?
1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 107519984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).