4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline

C17H21FN2O — CID 43458882

IUPAC4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
SMILESCCN(Cc1ccc(N)cc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-3-20(11-13-4-7-15(19)8-5-13)12-14-6-9-17(21-2)16(18)10-14/h4-10H,3,11-12,19H2,1-2H3
InChIKeyHWNKXIHOVPZEQW-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.44
Rot. Bonds6

About 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline

4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline (PubChem CID 43458882) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
PubChem CID43458882
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
SMILESCCN(Cc1ccc(N)cc1)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C17H21FN2O/c1-3-20(11-13-4-7-15(19)8-5-13)12-14-6-9-17(21-2)16(18)10-14/h4-10H,3,11-12,19H2,1-2H3
InChIKeyHWNKXIHOVPZEQW-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
ethyl 2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetate
CID 60696173
4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
CID 43458819
N-[(1-ethylpyrazol-4-yl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 77085890
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
CID 54993080
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
4-[(3-fluoro-4-methoxyphenyl)methoxy]aniline
CID 43154828
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
CID 82917982

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline?
The IUPAC name of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline (CID 43458882) is 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline.
What is the SMILES notation for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline?
The canonical SMILES for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline is CCN(Cc1ccc(N)cc1)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline?
The InChIKey is HWNKXIHOVPZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-3-20(11-13-4-7-15(19)8-5-13)12-14-6-9-17(21-2)16(18)10-14/h4-10H,3,11-12,19H2,1-2H3.
What are the key properties of 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline?
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline has a molecular weight of 288.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline is sourced from PubChem (CID 43458882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).