N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide

C17H24BrNO2 — CID 114315089

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NC2(CBr)CCC(C)CC2)ccc1C
InChIInChI=1S/C17H24BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-5-4-13(2)15(10-14)21-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyHVWIBZXTQSUMID-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.08
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide (PubChem CID 114315089) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
PubChem CID114315089
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NC2(CBr)CCC(C)CC2)ccc1C
InChIInChI=1S/C17H24BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-5-4-13(2)15(10-14)21-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyHVWIBZXTQSUMID-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxybenzamide
CID 104782857
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-hydroxy-3-methoxybenzamide
CID 114314856
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-methylbenzamide
CID 62516961
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
N-[1-(bromomethyl)cyclohexyl]-4-fluoro-3-methoxybenzamide
CID 114314064
N-[1-(bromomethyl)cyclohexyl]-3-hydroxy-4-methoxybenzamide
CID 114314007
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
CID 62525597
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxy-4-methylbenzamide
CID 47120108
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 113275709
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
CID 107941282

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide (CID 114315089) is N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide is COc1cc(C(=O)NC2(CBr)CCC(C)CC2)ccc1C.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide?
The InChIKey is HVWIBZXTQSUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12-6-8-17(11-18,9-7-12)19-16(20)14-5-4-13(2)15(10-14)21-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide has a molecular weight of 354.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 114315089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).