3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide

C15H20ClNO2 — CID 83033483

IUPAC3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2cccc(CCl)c2)CCO1
InChIInChI=1S/C15H20ClNO2/c1-15(2)9-13(6-7-19-15)17-14(18)12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXVAKJCBCRYKJDI-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.11
Rot. Bonds3

About 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide

3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide (PubChem CID 83033483) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
PubChem CID83033483
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
SMILESCC1(C)CC(NC(=O)c2cccc(CCl)c2)CCO1
InChIInChI=1S/C15H20ClNO2/c1-15(2)9-13(6-7-19-15)17-14(18)12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXVAKJCBCRYKJDI-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.11
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

3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
N-(2,2-dimethyloxan-4-yl)furan-2-carboxamide
CID 115563926
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
3-(chloromethyl)-N-(4-propylcyclohexyl)benzamide
CID 63463700
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025
2-chloro-N-(2,2-dimethyloxan-4-yl)-6-methylpyridine-4-carboxamide
CID 113378498
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-(chloromethyl)-N-(2-methylcyclopropyl)benzamide
CID 62397719
1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea
CID 83028430
6-bromo-N-(2,2-dimethyloxan-4-yl)pyridine-2-carboxamide
CID 103890092
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
CID 115563924

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide (CID 83033483) is 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide is CC1(C)CC(NC(=O)c2cccc(CCl)c2)CCO1.
What is the InChIKey of 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide?
The InChIKey is XVAKJCBCRYKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2)9-13(6-7-19-15)17-14(18)12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide?
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide has a molecular weight of 281.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide is sourced from PubChem (CID 83033483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).