5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile

C22H27BrN2 — CID 21181634

IUPAC5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2/c1-18(2)22(17-24,20-10-12-21(23)13-11-20)14-7-15-25(3)16-19-8-5-4-6-9-19/h4-6,8-13,18H,7,14-16H2,1-3H3
InChIKeyFUXCISMTEUQRHD-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.78
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile

5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile (PubChem CID 21181634) has the molecular formula C22H27BrN2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
PubChem CID21181634
Molecular FormulaC22H27BrN2
Molecular Weight399.38 g/mol
Exact Mass398.14
IUPAC Name5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2/c1-18(2)22(17-24,20-10-12-21(23)13-11-20)14-7-15-25(3)16-19-8-5-4-6-9-19/h4-6,8-13,18H,7,14-16H2,1-3H3
InChIKeyFUXCISMTEUQRHD-UHFFFAOYSA-N
XLogP5.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.78
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
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
5-[2-phenylethyl(propyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 21181067
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile (CID 21181634) is 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is FUXCISMTEUQRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2/c1-18(2)22(17-24,20-10-12-21(23)13-11-20)14-7-15-25(3)16-19-8-5-4-6-9-19/h4-6,8-13,18H,7,14-16H2,1-3H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile?
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 399.38 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 21181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).