3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide

C13H17BrClNO — CID 103841633

IUPAC3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-4-5-9(2)16(3)13(17)10-6-7-12(15)11(14)8-10/h6-9H,4-5H2,1-3H3
InChIKeyRGQVEPQIKKROHP-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.36
Rot. Bonds4

About 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide

3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide (PubChem CID 103841633) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
PubChem CID103841633
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-4-5-9(2)16(3)13(17)10-6-7-12(15)11(14)8-10/h6-9H,4-5H2,1-3H3
InChIKeyRGQVEPQIKKROHP-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
4-bromo-3-chloro-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 80979921
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
2-chloro-N-methyl-N-pentan-2-ylpyridine-4-carboxamide
CID 43430188
3-bromo-4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 113329880
4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
CID 102851012
3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
CID 104555602
3-bromo-4-chloro-N-(2-chloroethyl)-N-methylbenzamide
CID 107993565
3-bromo-4-chloro-N-(2-chloroethyl)-N-propan-2-ylbenzamide
CID 107993605
3-bromo-2-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103988617
3-bromo-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103841773

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide?
The IUPAC name of 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide (CID 103841633) is 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide?
The canonical SMILES for 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide?
The InChIKey is RGQVEPQIKKROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-4-5-9(2)16(3)13(17)10-6-7-12(15)11(14)8-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide?
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide is sourced from PubChem (CID 103841633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).