3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile

C23H29FN2 — CID 19384647

IUPAC3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCCCC(N(C)Cc1ccccc1)C(C#N)(c1ccccc1F)C(C)C
InChIInChI=1S/C23H29FN2/c1-5-11-22(26(4)16-19-12-7-6-8-13-19)23(17-25,18(2)3)20-14-9-10-15-21(20)24/h6-10,12-15,18,22H,5,11,16H2,1-4H3
InChIKeyJLPMLAFDRDXCEV-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.54
Rot. Bonds8

About 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile

3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile (PubChem CID 19384647) has the molecular formula C23H29FN2 and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
PubChem CID19384647
Molecular FormulaC23H29FN2
Molecular Weight352.50 g/mol
Exact Mass352.23
IUPAC Name3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCCCC(N(C)Cc1ccccc1)C(C#N)(c1ccccc1F)C(C)C
InChIInChI=1S/C23H29FN2/c1-5-11-22(26(4)16-19-12-7-6-8-13-19)23(17-25,18(2)3)20-14-9-10-15-21(20)24/h6-10,12-15,18,22H,5,11,16H2,1-4H3
InChIKeyJLPMLAFDRDXCEV-UHFFFAOYSA-N
XLogP5.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
3-(2-fluorophenyl)-4-N,4-N,2-trimethylheptane-3,4-diamine
CID 43830618
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
N-benzyl-N-methylbutan-2-amine
CID 15496809
2-[benzyl(methyl)amino]-4-phenylbutanenitrile
CID 11161390
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
N-benzyl-N-methylheptan-2-amine
CID 101048002
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
CID 79411630
2-N-benzyl-2-N-methyl-1-N-pentan-2-ylpropane-1,2-diamine
CID 62558509

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The IUPAC name of 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile (CID 19384647) is 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The canonical SMILES for 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile is CCCC(N(C)Cc1ccccc1)C(C#N)(c1ccccc1F)C(C)C.
What is the InChIKey of 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The InChIKey is JLPMLAFDRDXCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2/c1-5-11-22(26(4)16-19-12-7-6-8-13-19)23(17-25,18(2)3)20-14-9-10-15-21(20)24/h6-10,12-15,18,22H,5,11,16H2,1-4H3.
What are the key properties of 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile has a molecular weight of 352.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 19384647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).