3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide

C16H21Br2NO2 — CID 114314711

IUPAC3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21Br2NO2/c1-11-4-3-7-16(9-11,10-17)19-15(20)12-5-6-14(21-2)13(18)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyAEXFVEHXGAXPJB-UHFFFAOYSA-N
MW419.16 g/mol
LogP4.53
Rot. Bonds4

About 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide (PubChem CID 114314711) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
PubChem CID114314711
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H21Br2NO2/c1-11-4-3-7-16(9-11,10-17)19-15(20)12-5-6-14(21-2)13(18)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyAEXFVEHXGAXPJB-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 54.53
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

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
N-[1-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzamide
CID 63889365
2-[1-[(3-bromo-4-methoxybenzoyl)amino]cyclobutyl]acetic acid
CID 79848463
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
N-[1-(bromomethyl)cyclohexyl]-3-hydroxy-4-methoxybenzamide
CID 114314007
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
CID 114315089
3-bromo-4-methoxy-N-(1-methylcyclobutyl)benzamide
CID 115766099
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 62527012
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
CID 62407763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide (CID 114314711) is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide is COc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1Br.
What is the InChIKey of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide?
The InChIKey is AEXFVEHXGAXPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-11-4-3-7-16(9-11,10-17)19-15(20)12-5-6-14(21-2)13(18)8-12/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide?
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide has a molecular weight of 419.16 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide is sourced from PubChem (CID 114314711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).