N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide

C16H22ClNO2 — CID 107673046

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
SMILESCc1cc(O)ccc1C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C16H22ClNO2/c1-11-4-3-7-16(9-11,10-17)18-15(20)14-6-5-13(19)8-12(14)2/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyHYAYTYGFIREIJY-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.62
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide (PubChem CID 107673046) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
PubChem CID107673046
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide
SMILESCc1cc(O)ccc1C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C16H22ClNO2/c1-11-4-3-7-16(9-11,10-17)18-15(20)14-6-5-13(19)8-12(14)2/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyHYAYTYGFIREIJY-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 82890432
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-fluoro-3-methylbenzamide
CID 114303948
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-hydroxy-5-iodobenzamide
CID 107732635
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-hydroxypyridine-4-carboxamide
CID 114304004
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991
3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 103212407
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide (CID 107673046) is N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide is Cc1cc(O)ccc1C(=O)NC1(CCl)CCCC(C)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide?
The InChIKey is HYAYTYGFIREIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-4-3-7-16(9-11,10-17)18-15(20)14-6-5-13(19)8-12(14)2/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide has a molecular weight of 295.81 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-4-hydroxy-2-methylbenzamide is sourced from PubChem (CID 107673046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).