N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide

C15H20BrNO3 — CID 107726052

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
SMILESCC1CCCC(CBr)(NC(=O)c2cc(O)ccc2O)C1
InChIInChI=1S/C15H20BrNO3/c1-10-3-2-6-15(8-10,9-16)17-14(20)12-7-11(18)4-5-13(12)19/h4-5,7,10,18-19H,2-3,6,8-9H2,1H3,(H,17,20)
InChIKeyATIQWRDRDMQTBF-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.17
Rot. Bonds3

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide (PubChem CID 107726052) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
PubChem CID107726052
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
SMILESCC1CCCC(CBr)(NC(=O)c2cc(O)ccc2O)C1
InChIInChI=1S/C15H20BrNO3/c1-10-3-2-6-15(8-10,9-16)17-14(20)12-7-11(18)4-5-13(12)19/h4-5,7,10,18-19H,2-3,6,8-9H2,1H3,(H,17,20)
InChIKeyATIQWRDRDMQTBF-UHFFFAOYSA-N
XLogP3.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)cyclopropyl]-2,5-dihydroxybenzamide
CID 107726184
5-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107729897
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
CID 107673046
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527563
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
N-[1-(aminomethyl)cyclopropyl]-2,5-dihydroxybenzamide
CID 107726425

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide (CID 107726052) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide is CC1CCCC(CBr)(NC(=O)c2cc(O)ccc2O)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide?
The InChIKey is ATIQWRDRDMQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-3-2-6-15(8-10,9-16)17-14(20)12-7-11(18)4-5-13(12)19/h4-5,7,10,18-19H,2-3,6,8-9H2,1H3,(H,17,20).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide has a molecular weight of 342.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide is sourced from PubChem (CID 107726052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).