2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide

C15H19Br2NO — CID 114024074

IUPAC2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCCC2Br)c1Br
InChIInChI=1S/C15H19Br2NO/c1-10-5-4-7-12(14(10)17)15(19)18-9-11-6-2-3-8-13(11)16/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyXXQHQQMVIAFWRJ-UHFFFAOYSA-N
MW389.13 g/mol
LogP4.44
Rot. Bonds3

About 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide

2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide (PubChem CID 114024074) has the molecular formula C15H19Br2NO and a molecular weight of 389.13 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
PubChem CID114024074
Molecular FormulaC15H19Br2NO
Molecular Weight389.13 g/mol
Exact Mass386.98
IUPAC Name2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CCCCC2Br)c1Br
InChIInChI=1S/C15H19Br2NO/c1-10-5-4-7-12(14(10)17)15(19)18-9-11-6-2-3-8-13(11)16/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyXXQHQQMVIAFWRJ-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromocyclohexyl)methyl]-2,4-dimethylbenzamide
CID 113275114
N-[(2-bromocyclohexyl)methyl]-2-chloro-3-fluorobenzamide
CID 114312152
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylbenzamide
CID 70846071
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
N-[(2-bromocyclopentyl)methyl]-2,3-dimethoxybenzamide
CID 114313919
N-[(2-bromocyclohexyl)methyl]quinoxaline-5-carboxamide
CID 104615763
2-bromo-3-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 113339088
2-bromo-N-(2-cyclobutylethyl)-3-methylbenzamide
CID 103855320
4-bromo-N-[(2-bromocyclohexyl)methyl]benzamide
CID 113275135
5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 107981508
N-[(2-bromocyclopentyl)methyl]-2-ethoxybenzamide
CID 113275455

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide (CID 114024074) is 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2CCCCC2Br)c1Br.
What is the InChIKey of 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide?
The InChIKey is XXQHQQMVIAFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO/c1-10-5-4-7-12(14(10)17)15(19)18-9-11-6-2-3-8-13(11)16/h4-5,7,11,13H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide?
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide has a molecular weight of 389.13 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 114024074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).