2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile

C30H33BrN2 — CID 21181044

IUPAC2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C1CCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H33BrN2/c1-24(33(21-25-9-4-2-5-10-25)22-26-11-6-3-7-12-26)19-20-30(23-32,27-13-8-14-27)28-15-17-29(31)18-16-28/h2-7,9-12,15-18,24,27H,8,13-14,19-22H2,1H3
InChIKeyHPBJRTXJFJCXEK-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.88
Rot. Bonds10

About 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile

2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile (PubChem CID 21181044) has the molecular formula C30H33BrN2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
PubChem CID21181044
Molecular FormulaC30H33BrN2
Molecular Weight501.51 g/mol
Exact Mass500.18
IUPAC Name2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C1CCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H33BrN2/c1-24(33(21-25-9-4-2-5-10-25)22-26-11-6-3-7-12-26)19-20-30(23-32,27-13-8-14-27)28-15-17-29(31)18-16-28/h2-7,9-12,15-18,24,27H,8,13-14,19-22H2,1H3
InChIKeyHPBJRTXJFJCXEK-UHFFFAOYSA-N
XLogP7.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
CID 21181861
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile?
The IUPAC name of 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile (CID 21181044) is 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile is CC(CCC(C#N)(c1ccc(Br)cc1)C1CCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile?
The InChIKey is HPBJRTXJFJCXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2/c1-24(33(21-25-9-4-2-5-10-25)22-26-11-6-3-7-12-26)19-20-30(23-32,27-13-8-14-27)28-15-17-29(31)18-16-28/h2-7,9-12,15-18,24,27H,8,13-14,19-22H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile?
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile has a molecular weight of 501.51 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile is sourced from PubChem (CID 21181044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).