N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide

C17H18BrNO — CID 60739701

IUPACN-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO/c1-12(2)14-6-8-15(9-7-14)17(20)19-11-13-4-3-5-16(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyGRELJVBQUHXJAV-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.50
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide

N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide (PubChem CID 60739701) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide
PubChem CID60739701
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO/c1-12(2)14-6-8-15(9-7-14)17(20)19-11-13-4-3-5-16(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyGRELJVBQUHXJAV-UHFFFAOYSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide (CID 60739701) is N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide?
The InChIKey is GRELJVBQUHXJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12(2)14-6-8-15(9-7-14)17(20)19-11-13-4-3-5-16(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide?
N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide has a molecular weight of 332.24 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 60739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).