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

C17H21FN2O — CID 61420412

IUPAC1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
SMILESCOc1ccc(CN(C)C(CN)c2cccc(F)c2)cc1
InChIInChI=1S/C17H21FN2O/c1-20(12-13-6-8-16(21-2)9-7-13)17(11-19)14-4-3-5-15(18)10-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyLANGONOGWTZAQR-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.97
Rot. Bonds6

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

1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 61420412) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID61420412
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
SMILESCOc1ccc(CN(C)C(CN)c2cccc(F)c2)cc1
InChIInChI=1S/C17H21FN2O/c1-20(12-13-6-8-16(21-2)9-7-13)17(11-19)14-4-3-5-15(18)10-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyLANGONOGWTZAQR-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-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415124
1-(3-fluorophenyl)-N-(furan-3-ylmethyl)-N-methylethane-1,2-diamine
CID 61422331
N-[(3-bromophenyl)methyl]-1-(3-fluorophenyl)-N-methylethane-1,2-diamine
CID 61415282
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
N-[(3-methoxyphenyl)methyl]-N-methyl-1-phenylethane-1,2-diamine
CID 61420129
(1R)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 7127584
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482
1-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420556
N-[(4-methoxyphenyl)methyl]-N-methyl-1-pyridin-2-ylethane-1,2-diamine
CID 61419935
1-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 65484279
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271917

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine (CID 61420412) is 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine is COc1ccc(CN(C)C(CN)c2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is LANGONOGWTZAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-20(12-13-6-8-16(21-2)9-7-13)17(11-19)14-4-3-5-15(18)10-14/h3-10,17H,11-12,19H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
1-(3-fluorophenyl)-N-[(4-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-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 61420412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).