4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline

C17H20F2N2 — CID 82917982

IUPAC4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1ccc(N)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H20F2N2/c1-2-9-21(11-13-3-6-15(20)7-4-13)12-14-5-8-16(18)17(19)10-14/h3-8,10H,2,9,11-12,20H2,1H3
InChIKeyNUURHDQOFVWXQW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.96
Rot. Bonds6

About 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline

4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline (PubChem CID 82917982) has the molecular formula C17H20F2N2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
PubChem CID82917982
Molecular FormulaC17H20F2N2
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1ccc(N)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H20F2N2/c1-2-9-21(11-13-3-6-15(20)7-4-13)12-14-5-8-16(18)17(19)10-14/h3-8,10H,2,9,11-12,20H2,1H3
InChIKeyNUURHDQOFVWXQW-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
N-(cyclopropylmethyl)-N-[(3,4-difluorophenyl)methyl]propan-1-amine
CID 78820869
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
CID 43458819
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline?
The IUPAC name of 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline (CID 82917982) is 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline is CCCN(Cc1ccc(N)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline?
The InChIKey is NUURHDQOFVWXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2/c1-2-9-21(11-13-3-6-15(20)7-4-13)12-14-5-8-16(18)17(19)10-14/h3-8,10H,2,9,11-12,20H2,1H3.
What are the key properties of 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline?
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline has a molecular weight of 290.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 82917982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).