N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide

C15H20ClNO2 — CID 114170466

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCOCC2)c1C
InChIInChI=1S/C15H20ClNO2/c1-11-4-3-5-13(12(11)2)14(18)17-15(10-16)6-8-19-9-7-15/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyRIPFQOJZYMUFJR-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.82
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide

N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide (PubChem CID 114170466) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
PubChem CID114170466
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCOCC2)c1C
InChIInChI=1S/C15H20ClNO2/c1-11-4-3-5-13(12(11)2)14(18)17-15(10-16)6-8-19-9-7-15/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyRIPFQOJZYMUFJR-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-[4-(chloromethyl)oxan-4-yl]-3-methylpyridine-2-carboxamide
CID 114170454
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 104630465
N-[4-(chloromethyl)oxan-4-yl]quinoline-8-carboxamide
CID 106300490
N-[4-(chloromethyl)oxan-4-yl]-3-iodobenzamide
CID 106300481
N-[4-(chloromethyl)oxan-4-yl]-2-(2-methylphenyl)acetamide
CID 114170463
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 106300296
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657
N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide
CID 114300703

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide (CID 114170466) is N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC2(CCl)CCOCC2)c1C.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide?
The InChIKey is RIPFQOJZYMUFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-4-3-5-13(12(11)2)14(18)17-15(10-16)6-8-19-9-7-15/h3-5H,6-10H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide?
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide has a molecular weight of 281.78 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 114170466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).