2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide

C16H21BrClNO — CID 107983965

IUPAC2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCCC(C)C2)c1Br
InChIInChI=1S/C16H21BrClNO/c1-11-5-4-8-16(9-11,10-18)19-15(20)13-7-3-6-12(2)14(13)17/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyYGFQOYYXPJLUPX-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide

2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide (PubChem CID 107983965) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
PubChem CID107983965
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCCC(C)C2)c1Br
InChIInChI=1S/C16H21BrClNO/c1-11-5-4-8-16(9-11,10-18)19-15(20)13-7-3-6-12(2)14(13)17/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyYGFQOYYXPJLUPX-UHFFFAOYSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.68
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

5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
CID 107673046
2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 81479815
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
2-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 62527090
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-benzofuran-3-carboxamide
CID 114304149
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-hydroxypyridine-4-carboxamide
CID 114304004
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide (CID 107983965) is 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide is Cc1cccc(C(=O)NC2(CCl)CCCC(C)C2)c1Br.
What is the InChIKey of 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide?
The InChIKey is YGFQOYYXPJLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c1-11-5-4-8-16(9-11,10-18)19-15(20)13-7-3-6-12(2)14(13)17/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide?
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide has a molecular weight of 358.71 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide is sourced from PubChem (CID 107983965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).