2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile

C17H17FN2 — CID 114831847

IUPAC2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1cccc(F)c1)NCc1ccccc1
InChIInChI=1S/C17H17FN2/c1-17(13-19,11-15-8-5-9-16(18)10-15)20-12-14-6-3-2-4-7-14/h2-10,20H,11-12H2,1H3
InChIKeyNUDIFAOFZOIPIJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.44
Rot. Bonds5

About 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile

2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile (PubChem CID 114831847) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile
PubChem CID114831847
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C#N)(Cc1cccc(F)c1)NCc1ccccc1
InChIInChI=1S/C17H17FN2/c1-17(13-19,11-15-8-5-9-16(18)10-15)20-12-14-6-3-2-4-7-14/h2-10,20H,11-12H2,1H3
InChIKeyNUDIFAOFZOIPIJ-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(dimethylamino)ethylamino]-3-(3-fluorophenyl)-2-methylpropanenitrile
CID 114831859
3-(3-fluorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140436
2-(benzylamino)-3-hydroxy-2-methylpropanenitrile
CID 130509146
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2-ethyl-4-(3-fluorophenyl)-3-hydroxy-2,3-dimethylbutanenitrile
CID 114835027
N-[(3-fluorophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 43434198
N-ethyl-3-[(3-fluorophenyl)methyl]pentan-3-amine
CID 71052511
2-N-[(3-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132755
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
CID 114832162
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile (CID 114831847) is 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile is CC(C#N)(Cc1cccc(F)c1)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile?
The InChIKey is NUDIFAOFZOIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-17(13-19,11-15-8-5-9-16(18)10-15)20-12-14-6-3-2-4-7-14/h2-10,20H,11-12H2,1H3.
What are the key properties of 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile?
2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile has a molecular weight of 268.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(3-fluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 114831847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).