2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile

C23H29BrN2 — CID 70243653

IUPAC2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
SMILESCC(c1ccccc1)N(C)CCCC(C#N)(c1ccccc1Br)C(C)C
InChIInChI=1S/C23H29BrN2/c1-18(2)23(17-25,21-13-8-9-14-22(21)24)15-10-16-26(4)19(3)20-11-6-5-7-12-20/h5-9,11-14,18-19H,10,15-16H2,1-4H3
InChIKeyOCJIZDICYKVRAP-UHFFFAOYSA-N
MW413.40 g/mol
LogP6.34
Rot. Bonds8

About 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile

2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile (PubChem CID 70243653) has the molecular formula C23H29BrN2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
PubChem CID70243653
Molecular FormulaC23H29BrN2
Molecular Weight413.40 g/mol
Exact Mass412.15
IUPAC Name2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
SMILESCC(c1ccccc1)N(C)CCCC(C#N)(c1ccccc1Br)C(C)C
InChIInChI=1S/C23H29BrN2/c1-18(2)23(17-25,21-13-8-9-14-22(21)24)15-10-16-26(4)19(3)20-11-6-5-7-12-20/h5-9,11-14,18-19H,10,15-16H2,1-4H3
InChIKeyOCJIZDICYKVRAP-UHFFFAOYSA-N
XLogP6.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 70243526
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
CID 21180965
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
CID 21181362
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 54293439
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine
CID 112509797
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
CID 21181549
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile (CID 70243653) is 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile is CC(c1ccccc1)N(C)CCCC(C#N)(c1ccccc1Br)C(C)C.
What is the InChIKey of 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The InChIKey is OCJIZDICYKVRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2/c1-18(2)23(17-25,21-13-8-9-14-22(21)24)15-10-16-26(4)19(3)20-11-6-5-7-12-20/h5-9,11-14,18-19H,10,15-16H2,1-4H3.
What are the key properties of 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile has a molecular weight of 413.40 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70243653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).