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

C26H35BrN2 — CID 70244198

IUPAC5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C26H35BrN2/c1-5-18-29(19-22-10-8-7-9-11-22)25(6-2)16-17-26(20-28,21(3)4)23-12-14-24(27)15-13-23/h7-15,21,25H,5-6,16-19H2,1-4H3
InChIKeyFTVLBUUJIGYTRB-UHFFFAOYSA-N
MW455.48 g/mol
LogP7.34
Rot. Bonds11

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

5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile (PubChem CID 70244198) has the molecular formula C26H35BrN2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
PubChem CID70244198
Molecular FormulaC26H35BrN2
Molecular Weight455.48 g/mol
Exact Mass454.20
IUPAC Name5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C26H35BrN2/c1-5-18-29(19-22-10-8-7-9-11-22)25(6-2)16-17-26(20-28,21(3)4)23-12-14-24(27)15-13-23/h7-15,21,25H,5-6,16-19H2,1-4H3
InChIKeyFTVLBUUJIGYTRB-UHFFFAOYSA-N
XLogP7.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 57.34
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(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
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(methyl)amino]-2-(2,6-dichlorophenyl)-2-propan-2-ylheptanenitrile
CID 21181465
2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
CID 21181861
5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
CID 21181362
2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 70243526
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-[2-phenylethyl(propyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 21181067

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile (CID 70244198) is 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile is CCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
The InChIKey is FTVLBUUJIGYTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2/c1-5-18-29(19-22-10-8-7-9-11-22)25(6-2)16-17-26(20-28,21(3)4)23-12-14-24(27)15-13-23/h7-15,21,25H,5-6,16-19H2,1-4H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile?
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile has a molecular weight of 455.48 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile is sourced from PubChem (CID 70244198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).