N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide

C16H22BrNO3 — CID 114317315

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCCC2CBr)cc1O
InChIInChI=1S/C16H22BrNO3/c1-21-15-7-6-11(8-14(15)19)16(20)18-10-13-5-3-2-4-12(13)9-17/h6-8,12-13,19H,2-5,9-10H2,1H3,(H,18,20)
InChIKeyKJTYCKYJCJVGFH-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.33
Rot. Bonds5

About N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide (PubChem CID 114317315) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
PubChem CID114317315
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCCCC2CBr)cc1O
InChIInChI=1S/C16H22BrNO3/c1-21-15-7-6-11(8-14(15)19)16(20)18-10-13-5-3-2-4-12(13)9-17/h6-8,12-13,19H,2-5,9-10H2,1H3,(H,18,20)
InChIKeyKJTYCKYJCJVGFH-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]-3-fluoro-4-methoxybenzamide
CID 114317199
3-hydroxy-4-methoxy-N-(piperidin-4-ylmethyl)benzamide
CID 79725483
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-hydroxy-4-methoxybenzamide
CID 114317332
N-[[2-(bromomethyl)cyclopentyl]methyl]-3,5-dimethoxybenzamide
CID 114317235
3-bromo-N-[(2-chlorocyclohexyl)methyl]-4-methoxybenzamide
CID 114301502
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103728999
N-[(2,2-dimethylcyclopropyl)methyl]-3-hydroxy-4-methoxybenzamide
CID 103728984
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
N-cyclohexyl-3-hydroxy-4-methoxybenzamide
CID 79600190
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
CID 114317430

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide (CID 114317315) is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCCCC2CBr)cc1O.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide?
The InChIKey is KJTYCKYJCJVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-21-15-7-6-11(8-14(15)19)16(20)18-10-13-5-3-2-4-12(13)9-17/h6-8,12-13,19H,2-5,9-10H2,1H3,(H,18,20).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide has a molecular weight of 356.26 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 114317315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).