3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile

C12H16FN3 — CID 63330722

IUPAC3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1c(N)cccc1F
InChIInChI=1S/C12H16FN3/c1-9(6-7-14)16(2)8-10-11(13)4-3-5-12(10)15/h3-5,9H,6,8,15H2,1-2H3
InChIKeyBGZCSBPUDDWYIU-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.14
Rot. Bonds4

About 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile

3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile (PubChem CID 63330722) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
PubChem CID63330722
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1c(N)cccc1F
InChIInChI=1S/C12H16FN3/c1-9(6-7-14)16(2)8-10-11(13)4-3-5-12(10)15/h3-5,9H,6,8,15H2,1-2H3
InChIKeyBGZCSBPUDDWYIU-UHFFFAOYSA-N
XLogP2.14
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 63330927
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112657608
3-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
CID 63330668
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
N'-[(2-amino-6-fluorophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63331189
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
azane;2-ethyl-3-fluoroaniline
CID 68647628
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile (CID 63330722) is 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1c(N)cccc1F.
What is the InChIKey of 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile?
The InChIKey is BGZCSBPUDDWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c1-9(6-7-14)16(2)8-10-11(13)4-3-5-12(10)15/h3-5,9H,6,8,15H2,1-2H3.
What are the key properties of 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile?
3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile has a molecular weight of 221.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63330722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).