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

C26H35BrN2 — CID 70241931

IUPAC5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccccc1Br)C(C)C
InChIInChI=1S/C26H35BrN2/c1-5-18-29(19-22-12-8-7-9-13-22)23(6-2)16-17-26(20-28,21(3)4)24-14-10-11-15-25(24)27/h7-15,21,23H,5-6,16-19H2,1-4H3
InChIKeyYIBJJSGVIPXRJG-UHFFFAOYSA-N
MW455.48 g/mol
LogP7.34
Rot. Bonds11

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

5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile (PubChem CID 70241931) has the molecular formula C26H35BrN2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
PubChem CID70241931
Molecular FormulaC26H35BrN2
Molecular Weight455.48 g/mol
Exact Mass454.20
IUPAC Name5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccccc1Br)C(C)C
InChIInChI=1S/C26H35BrN2/c1-5-18-29(19-22-12-8-7-9-13-22)23(6-2)16-17-26(20-28,21(3)4)24-14-10-11-15-25(24)27/h7-15,21,23H,5-6,16-19H2,1-4H3
InChIKeyYIBJJSGVIPXRJG-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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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile (CID 70241931) is 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile is CCCN(Cc1ccccc1)C(CC)CCC(C#N)(c1ccccc1Br)C(C)C.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile?
The InChIKey is YIBJJSGVIPXRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2/c1-5-18-29(19-22-12-8-7-9-13-22)23(6-2)16-17-26(20-28,21(3)4)24-14-10-11-15-25(24)27/h7-15,21,23H,5-6,16-19H2,1-4H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile?
5-[benzyl(propyl)amino]-2-(2-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-(2-bromophenyl)-2-propan-2-ylheptanenitrile is sourced from PubChem (CID 70241931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).