2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline

C17H21FN2O — CID 61417784

IUPAC2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1cccc(CN(C)c2cccc(F)c2C(C)N)c1
InChIInChI=1S/C17H21FN2O/c1-12(19)17-15(18)8-5-9-16(17)20(2)11-13-6-4-7-14(10-13)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyZKXKLFJSHKROHB-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.49
Rot. Bonds5

About 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline

2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 61417784) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
PubChem CID61417784
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1cccc(CN(C)c2cccc(F)c2C(C)N)c1
InChIInChI=1S/C17H21FN2O/c1-12(19)17-15(18)8-5-9-16(17)20(2)11-13-6-4-7-14(10-13)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyZKXKLFJSHKROHB-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-3-fluoro-N-methylaniline
CID 78934812
2-(1-aminoethyl)-3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43105495
2-[(1R)-1-aminoethyl]-3-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 55189238
1-[2-fluoro-6-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 43188969
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
1-[2-fluoro-6-[3-(methoxymethyl)phenoxy]phenyl]ethanamine
CID 63986975
2-(1-aminoethyl)-N-[(2-bromophenyl)methyl]-3-fluoro-N-methylaniline
CID 61416480
(1S)-1-[2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propan-1-ol
CID 103959837
methyl 2-[(3-methoxyphenyl)methyl-methylamino]benzoate
CID 60694372
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188889
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline (CID 61417784) is 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline is COc1cccc(CN(C)c2cccc(F)c2C(C)N)c1.
What is the InChIKey of 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is ZKXKLFJSHKROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12(19)17-15(18)8-5-9-16(17)20(2)11-13-6-4-7-14(10-13)21-3/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline?
2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline has a molecular weight of 288.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 61417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).