5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile

C25H33BrN2 — CID 21181352

IUPAC5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(CC)Cc1ccccc1
InChIInChI=1S/C25H33BrN2/c1-5-24(28(6-2)18-21-10-8-7-9-11-21)16-17-25(19-27,20(3)4)22-12-14-23(26)15-13-22/h7-15,20,24H,5-6,16-18H2,1-4H3
InChIKeyDJOQZPDRWLIKKS-UHFFFAOYSA-N
MW441.46 g/mol
LogP6.95
Rot. Bonds10

About 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile

5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile (PubChem CID 21181352) has the molecular formula C25H33BrN2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
PubChem CID21181352
Molecular FormulaC25H33BrN2
Molecular Weight441.46 g/mol
Exact Mass440.18
IUPAC Name5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(CC)Cc1ccccc1
InChIInChI=1S/C25H33BrN2/c1-5-24(28(6-2)18-21-10-8-7-9-11-21)16-17-25(19-27,20(3)4)22-12-14-23(26)15-13-22/h7-15,20,24H,5-6,16-18H2,1-4H3
InChIKeyDJOQZPDRWLIKKS-UHFFFAOYSA-N
XLogP6.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
CID 21181549
5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
CID 21181158
2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
CID 21181861
5-[benzyl(methyl)amino]-2-(2,6-dichlorophenyl)-2-propan-2-ylheptanenitrile
CID 21181465
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
CID 21181362

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The IUPAC name of 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile (CID 21181352) is 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The canonical SMILES for 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile is CCC(CCC(C#N)(c1ccc(Br)cc1)C(C)C)N(CC)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The InChIKey is DJOQZPDRWLIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2/c1-5-24(28(6-2)18-21-10-8-7-9-11-21)16-17-25(19-27,20(3)4)22-12-14-23(26)15-13-22/h7-15,20,24H,5-6,16-18H2,1-4H3.
What are the key properties of 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile has a molecular weight of 441.46 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile is sourced from PubChem (CID 21181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).