N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide

C17H24BrNO — CID 114314594

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1
InChIInChI=1S/C17H24BrNO/c1-3-14-6-8-15(9-7-14)16(20)19-17(12-18)10-4-5-13(2)11-17/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyWBZVOMATYJTQSE-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.32
Rot. Bonds4

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

N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide (PubChem CID 114314594) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
PubChem CID114314594
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1
InChIInChI=1S/C17H24BrNO/c1-3-14-6-8-15(9-7-14)16(20)19-17(12-18)10-4-5-13(2)11-17/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyWBZVOMATYJTQSE-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.32
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

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
1-[(4-ethylbenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291254
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
CID 114314731
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
2-[1-[(4-ethylbenzoyl)amino]cyclopentyl]acetic acid
CID 64673374
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 62527012
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylcyclohexane-1-carboxamide
CID 106829038

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide (CID 114314594) is N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC2(CBr)CCCC(C)C2)cc1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide?
The InChIKey is WBZVOMATYJTQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-3-14-6-8-15(9-7-14)16(20)19-17(12-18)10-4-5-13(2)11-17/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide has a molecular weight of 338.29 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide is sourced from PubChem (CID 114314594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).