N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide

C14H24ClNO2 — CID 113273232

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide
SMILESCC1CCC(CCl)(NC(=O)C2CCCOC2)CC1
InChIInChI=1S/C14H24ClNO2/c1-11-4-6-14(10-15,7-5-11)16-13(17)12-3-2-8-18-9-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyYNJXFXCMRCJDCX-UHFFFAOYSA-N
MW273.80 g/mol
LogP2.72
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide

N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide (PubChem CID 113273232) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide
PubChem CID113273232
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide
SMILESCC1CCC(CCl)(NC(=O)C2CCCOC2)CC1
InChIInChI=1S/C14H24ClNO2/c1-11-4-6-14(10-15,7-5-11)16-13(17)12-3-2-8-18-9-12/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyYNJXFXCMRCJDCX-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.72
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-(chloromethyl)-4-methylcyclohexyl]cycloheptanecarboxamide
CID 114304280
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methyloxane-4-carboxamide
CID 114241726
N-(1-cyano-4-methylcyclohexyl)oxane-3-carboxamide
CID 55151061
N-[4-(chloromethyl)oxan-4-yl]cyclooctanecarboxamide
CID 114170539
N-[3-(chloromethyl)oxolan-3-yl]oxolane-3-carboxamide
CID 131115063
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-methyloxolane-2-carboxamide
CID 114304382
N-[1-(aminomethyl)-4-methylcyclohexyl]cyclopentanecarboxamide
CID 55241583
(3R)-N-[1-(ethylcarbamoyl)cyclopentyl]oxane-3-carboxamide
CID 124737897
[1-(aminomethyl)-4-methylcyclohexyl]-(oxan-3-yl)methanone
CID 107138477
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-(oxan-2-yl)propanamide
CID 114304322
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-cyclopentylacetamide
CID 114304300
N-[4-(chloromethyl)oxan-4-yl]-2-methylcyclopentane-1-carboxamide
CID 106300635

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide (CID 113273232) is N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide is CC1CCC(CCl)(NC(=O)C2CCCOC2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide?
The InChIKey is YNJXFXCMRCJDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-11-4-6-14(10-15,7-5-11)16-13(17)12-3-2-8-18-9-12/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]oxane-3-carboxamide has a molecular weight of 273.80 g/mol, XLogP of 2.72, 3 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]oxane-3-carboxamide is sourced from PubChem (CID 113273232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).