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

C29H31BrN2 — CID 21181861

IUPAC2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C1CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31BrN2/c1-23(18-19-29(22-31,26-12-13-26)27-14-16-28(30)17-15-27)32(20-24-8-4-2-5-9-24)21-25-10-6-3-7-11-25/h2-11,14-17,23,26H,12-13,18-21H2,1H3
InChIKeyYOZAVAHBJRYCSB-UHFFFAOYSA-N
MW487.49 g/mol
LogP7.49
Rot. Bonds10

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

2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile (PubChem CID 21181861) has the molecular formula C29H31BrN2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
PubChem CID21181861
Molecular FormulaC29H31BrN2
Molecular Weight487.49 g/mol
Exact Mass486.17
IUPAC Name2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C1CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31BrN2/c1-23(18-19-29(22-31,26-12-13-26)27-14-16-28(30)17-15-27)32(20-24-8-4-2-5-9-24)21-25-10-6-3-7-11-25/h2-11,14-17,23,26H,12-13,18-21H2,1H3
InChIKeyYOZAVAHBJRYCSB-UHFFFAOYSA-N
XLogP7.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
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-(2,6-dichlorophenyl)hexanenitrile
CID 21181544
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile?
The IUPAC name of 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile (CID 21181861) is 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile is CC(CCC(C#N)(c1ccc(Br)cc1)C1CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile?
The InChIKey is YOZAVAHBJRYCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2/c1-23(18-19-29(22-31,26-12-13-26)27-14-16-28(30)17-15-27)32(20-24-8-4-2-5-9-24)21-25-10-6-3-7-11-25/h2-11,14-17,23,26H,12-13,18-21H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile?
2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile has a molecular weight of 487.49 g/mol, XLogP of 7.49, 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-cyclopropyl-5-(dibenzylamino)hexanenitrile is sourced from PubChem (CID 21181861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).