4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide

C22H28BrNO2 — CID 102495326

IUPAC4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(CC(C)(O)c2ccccc2Br)cc1)C(C)C
InChIInChI=1S/C22H28BrNO2/c1-15(2)24(16(3)4)21(25)18-12-10-17(11-13-18)14-22(5,26)19-8-6-7-9-20(19)23/h6-13,15-16,26H,14H2,1-5H3
InChIKeyPBVNONQCLUQXJC-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.16
Rot. Bonds6

About 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide

4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide (PubChem CID 102495326) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide
PubChem CID102495326
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(CC(C)(O)c2ccccc2Br)cc1)C(C)C
InChIInChI=1S/C22H28BrNO2/c1-15(2)24(16(3)4)21(25)18-12-10-17(11-13-18)14-22(5,26)19-8-6-7-9-20(19)23/h6-13,15-16,26H,14H2,1-5H3
InChIKeyPBVNONQCLUQXJC-UHFFFAOYSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide (CID 102495326) is 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccc(CC(C)(O)c2ccccc2Br)cc1)C(C)C.
What is the InChIKey of 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide?
The InChIKey is PBVNONQCLUQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-15(2)24(16(3)4)21(25)18-12-10-17(11-13-18)14-22(5,26)19-8-6-7-9-20(19)23/h6-13,15-16,26H,14H2,1-5H3.
What are the key properties of 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide?
4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 418.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)-2-hydroxypropyl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 102495326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).