N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide

C17H24ClNO — CID 103969399

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCC2(CCl)CCCCC2)c1C
InChIInChI=1S/C17H24ClNO/c1-13-7-6-8-15(14(13)2)16(20)19-12-17(11-18)9-4-3-5-10-17/h6-8H,3-5,9-12H2,1-2H3,(H,19,20)
InChIKeyOPRHVVHYHJQSMH-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.22
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide (PubChem CID 103969399) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
PubChem CID103969399
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCC2(CCl)CCCCC2)c1C
InChIInChI=1S/C17H24ClNO/c1-13-7-6-8-15(14(13)2)16(20)19-12-17(11-18)9-4-3-5-10-17/h6-8H,3-5,9-12H2,1-2H3,(H,19,20)
InChIKeyOPRHVVHYHJQSMH-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.22
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

N-[[1-(chloromethyl)cyclohexyl]methyl]-3-hydroxy-2-methylbenzamide
CID 103969522
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
CID 107984007
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-methylpyridine-2-carboxamide
CID 103969592
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-(2-methylphenyl)acetamide
CID 103969602
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 107097792
2-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 65113571
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 22267456
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2,3-dimethylbenzamide
CID 65124003
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114757948
N-[[1-(chloromethyl)cyclopropyl]methyl]naphthalene-1-carboxamide
CID 115456005

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide (CID 103969399) is N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NCC2(CCl)CCCCC2)c1C.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide?
The InChIKey is OPRHVVHYHJQSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13-7-6-8-15(14(13)2)16(20)19-12-17(11-18)9-4-3-5-10-17/h6-8H,3-5,9-12H2,1-2H3,(H,19,20).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide has a molecular weight of 293.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 103969399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).