5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile

C24H31FN2 — CID 21181154

IUPAC5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1
InChIInChI=1S/C24H31FN2/c1-4-16-27(18-21-11-6-5-7-12-21)17-10-15-24(19-26,20(2)3)22-13-8-9-14-23(22)25/h5-9,11-14,20H,4,10,15-18H2,1-3H3
InChIKeyNYYYDDDVRGHRSA-UHFFFAOYSA-N
MW366.52 g/mol
LogP5.94
Rot. Bonds10

About 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile

5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile (PubChem CID 21181154) has the molecular formula C24H31FN2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
PubChem CID21181154
Molecular FormulaC24H31FN2
Molecular Weight366.52 g/mol
Exact Mass366.25
IUPAC Name5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1
InChIInChI=1S/C24H31FN2/c1-4-16-27(18-21-11-6-5-7-12-21)17-10-15-24(19-26,20(2)3)22-13-8-9-14-23(22)25/h5-9,11-14,20H,4,10,15-18H2,1-3H3
InChIKeyNYYYDDDVRGHRSA-UHFFFAOYSA-N
XLogP5.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 55.94
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
benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium
CID 21181474
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 54293439
5-[2-phenylethyl(propyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 21181067
2-(2,6-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 21181373
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
2-(2-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393631
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 19384647

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile (CID 21181154) is 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile is CCCN(CCCC(C#N)(c1ccccc1F)C(C)C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is NYYYDDDVRGHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2/c1-4-16-27(18-21-11-6-5-7-12-21)17-10-15-24(19-26,20(2)3)22-13-8-9-14-23(22)25/h5-9,11-14,20H,4,10,15-18H2,1-3H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile?
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 366.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 21181154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).