N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide

C16H28ClNO2 — CID 114304322

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide
SMILESCC1CCC(CCl)(NC(=O)CCC2CCCCO2)CC1
InChIInChI=1S/C16H28ClNO2/c1-13-7-9-16(12-17,10-8-13)18-15(19)6-5-14-4-2-3-11-20-14/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyDSJSKWZWGZVVCF-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.64
Rot. Bonds5

About N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide (PubChem CID 114304322) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide
PubChem CID114304322
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide
SMILESCC1CCC(CCl)(NC(=O)CCC2CCCCO2)CC1
InChIInChI=1S/C16H28ClNO2/c1-13-7-9-16(12-17,10-8-13)18-15(19)6-5-14-4-2-3-11-20-14/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyDSJSKWZWGZVVCF-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.64
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

N-[1-(bromomethyl)cyclohexyl]-3-(oxan-2-yl)propanamide
CID 113275527
N-(1-cyano-4-methylcyclohexyl)-3-(oxolan-2-yl)propanamide
CID 65156261
1-(chloromethyl)-4-methyl-N-[2-(oxolan-2-yl)ethyl]cyclohexan-1-amine
CID 65165282
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-cyclopentylacetamide
CID 114304300
N-[4-(aminomethyl)oxan-4-yl]-3-(oxolan-2-yl)propanamide
CID 106297142
N-(1-chloropropan-2-yl)-3-(oxan-2-yl)propanamide
CID 114299597
N-[4-(chloromethyl)oxan-4-yl]-3-cyclohexylpropanamide
CID 106300473
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648
N-(5-chloropentyl)-3-(oxan-2-yl)propanamide
CID 107321014
3-cyclohexyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
CID 62527693
N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 114305527
N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide
CID 113273232

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide (CID 114304322) is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide is CC1CCC(CCl)(NC(=O)CCC2CCCCO2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide?
The InChIKey is DSJSKWZWGZVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO2/c1-13-7-9-16(12-17,10-8-13)18-15(19)6-5-14-4-2-3-11-20-14/h13-14H,2-12H2,1H3,(H,18,19).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide has a molecular weight of 301.86 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 114304322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).