5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile

C31H37BrN2 — CID 70242256

IUPAC5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(C(C)c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C31H37BrN2/c1-23(2)31(22-33,29-16-18-30(32)19-17-29)21-20-24(3)34(25(4)27-12-8-6-9-13-27)26(5)28-14-10-7-11-15-28/h6-19,23-26H,20-21H2,1-5H3
InChIKeyHALARCTYMNZAIC-UHFFFAOYSA-N
MW517.56 g/mol
LogP8.86
Rot. Bonds10

About 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile

5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile (PubChem CID 70242256) has the molecular formula C31H37BrN2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
PubChem CID70242256
Molecular FormulaC31H37BrN2
Molecular Weight517.56 g/mol
Exact Mass516.21
IUPAC Name5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(C(C)c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C31H37BrN2/c1-23(2)31(22-33,29-16-18-30(32)19-17-29)21-20-24(3)34(25(4)27-12-8-6-9-13-27)26(5)28-14-10-7-11-15-28/h6-19,23-26H,20-21H2,1-5H3
InChIKeyHALARCTYMNZAIC-UHFFFAOYSA-N
XLogP8.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 70243526
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
2-(2-bromophenyl)-5-[methyl(1-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70243653
(3-cyano-4-methyl-3-phenylpentyl)boronic acid
CID 154145490
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
CID 21180965

Frequently Asked Questions

What is the IUPAC name of 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile?
The IUPAC name of 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile (CID 70242256) is 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile?
The canonical SMILES for 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile is CC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(C(C)c1ccccc1)C(C)c1ccccc1.
What is the InChIKey of 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile?
The InChIKey is HALARCTYMNZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2/c1-23(2)31(22-33,29-16-18-30(32)19-17-29)21-20-24(3)34(25(4)27-12-8-6-9-13-27)26(5)28-14-10-7-11-15-28/h6-19,23-26H,20-21H2,1-5H3.
What are the key properties of 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile?
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile has a molecular weight of 517.56 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 70242256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).