2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile

C25H32Br2N2 — CID 70243526

IUPAC2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccc(Br)c(Br)c1)C(C)C)C(C)c1ccccc1
InChIInChI=1S/C25H32Br2N2/c1-5-15-29(20(4)21-10-7-6-8-11-21)16-9-14-25(18-28,19(2)3)22-12-13-23(26)24(27)17-22/h6-8,10-13,17,19-20H,5,9,14-16H2,1-4H3
InChIKeyVHAQVUBKPPTTFT-UHFFFAOYSA-N
MW520.35 g/mol
LogP7.88
Rot. Bonds10

About 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile

2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile (PubChem CID 70243526) has the molecular formula C25H32Br2N2 and a molecular weight of 520.35 g/mol. Its IUPAC name is 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
PubChem CID70243526
Molecular FormulaC25H32Br2N2
Molecular Weight520.35 g/mol
Exact Mass518.09
IUPAC Name2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
SMILESCCCN(CCCC(C#N)(c1ccc(Br)c(Br)c1)C(C)C)C(C)c1ccccc1
InChIInChI=1S/C25H32Br2N2/c1-5-15-29(20(4)21-10-7-6-8-11-21)16-9-14-25(18-28,19(2)3)22-12-13-23(26)24(27)17-22/h6-8,10-13,17,19-20H,5,9,14-16H2,1-4H3
InChIKeyVHAQVUBKPPTTFT-UHFFFAOYSA-N
XLogP7.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
CID 21181362
2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70243653
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
5-[2-phenylethyl(propyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 21181067
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594
2-(2,6-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 21181373

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile (CID 70243526) is 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile is CCCN(CCCC(C#N)(c1ccc(Br)c(Br)c1)C(C)C)C(C)c1ccccc1.
What is the InChIKey of 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile?
The InChIKey is VHAQVUBKPPTTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Br2N2/c1-5-15-29(20(4)21-10-7-6-8-11-21)16-9-14-25(18-28,19(2)3)22-12-13-23(26)24(27)17-22/h6-8,10-13,17,19-20H,5,9,14-16H2,1-4H3.
What are the key properties of 2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile?
2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile has a molecular weight of 520.35 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-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70243526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).