2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile

C29H31ClN2 — CID 21181745

IUPAC2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
SMILESN#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(Cl)cc1)C1CCC1
InChIInChI=1S/C29H31ClN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2
InChIKeyNLDMMUJTEWTJKQ-UHFFFAOYSA-N
MW443.03 g/mol
LogP7.38
Rot. Bonds10

About 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile

2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile (PubChem CID 21181745) has the molecular formula C29H31ClN2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
PubChem CID21181745
Molecular FormulaC29H31ClN2
Molecular Weight443.03 g/mol
Exact Mass442.22
IUPAC Name2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
SMILESN#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(Cl)cc1)C1CCC1
InChIInChI=1S/C29H31ClN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2
InChIKeyNLDMMUJTEWTJKQ-UHFFFAOYSA-N
XLogP7.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181447
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181796

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile (CID 21181745) is 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile is N#CC(CCCN(Cc1ccccc1)Cc1ccccc1)(c1ccc(Cl)cc1)C1CCC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile?
The InChIKey is NLDMMUJTEWTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2/c30-28-17-15-27(16-18-28)29(23-31,26-13-7-14-26)19-8-20-32(21-24-9-3-1-4-10-24)22-25-11-5-2-6-12-25/h1-6,9-12,15-18,26H,7-8,13-14,19-22H2.
What are the key properties of 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile?
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile has a molecular weight of 443.03 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile is sourced from PubChem (CID 21181745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).