4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline

C17H21FN2 — CID 115366899

IUPAC4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1ccc(CN)c(F)c1
InChIInChI=1S/C17H21FN2/c1-2-3-11-20(15-7-5-4-6-8-15)16-10-9-14(13-19)17(18)12-16/h4-10,12H,2-3,11,13,19H2,1H3
InChIKeyZHWOKNFUKNRUNS-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.22
Rot. Bonds6

About 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline

4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline (PubChem CID 115366899) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline
PubChem CID115366899
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1ccc(CN)c(F)c1
InChIInChI=1S/C17H21FN2/c1-2-3-11-20(15-7-5-4-6-8-15)16-10-9-14(13-19)17(18)12-16/h4-10,12H,2-3,11,13,19H2,1H3
InChIKeyZHWOKNFUKNRUNS-UHFFFAOYSA-N
XLogP4.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-phenylaniline;hydrobromide
CID 70419495
1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
CID 64584977
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
4-(aminomethyl)-N,N-diethyl-3-fluoroaniline
CID 115366634
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-butylaniline
CID 64763898
4-(aminomethyl)-3-fluoro-N,N-dimethylaniline
CID 83383786
N-butyl-3-chloro-N-phenylaniline
CID 23348476
4-[(1R)-1-aminoethyl]-N-butyl-2-fluoro-N-phenylaniline
CID 64585981
1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
CID 57159052
4-[(1S)-1-aminoethyl]-N-butyl-N-phenylaniline
CID 78996712
3-(aminomethyl)-5-bromo-N-butyl-N-phenylpyridin-2-amine
CID 64584277
butane;N-octyl-N-phenylaniline
CID 175431375

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline?
The IUPAC name of 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline (CID 115366899) is 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline.
What is the SMILES notation for 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline?
The canonical SMILES for 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline is CCCCN(c1ccccc1)c1ccc(CN)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline?
The InChIKey is ZHWOKNFUKNRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-2-3-11-20(15-7-5-4-6-8-15)16-10-9-14(13-19)17(18)12-16/h4-10,12H,2-3,11,13,19H2,1H3.
What are the key properties of 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline?
4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline has a molecular weight of 272.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-butyl-3-fluoro-N-phenylaniline is sourced from PubChem (CID 115366899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).