3-(chloromethyl)-N-(oxan-4-yl)benzamide

C13H16ClNO2 — CID 43610029

IUPAC3-(chloromethyl)-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1cccc(CCl)c1
InChIInChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(16)15-12-4-6-17-7-5-12/h1-3,8,12H,4-7,9H2,(H,15,16)
InChIKeyWTSUBUOGJDNLTJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.33
Rot. Bonds3

About 3-(chloromethyl)-N-(oxan-4-yl)benzamide

3-(chloromethyl)-N-(oxan-4-yl)benzamide (PubChem CID 43610029) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(oxan-4-yl)benzamide
PubChem CID43610029
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(chloromethyl)-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1cccc(CCl)c1
InChIInChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(16)15-12-4-6-17-7-5-12/h1-3,8,12H,4-7,9H2,(H,15,16)
InChIKeyWTSUBUOGJDNLTJ-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.33
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-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
3-(chloromethyl)-N-(4-propylcyclohexyl)benzamide
CID 63463700
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(chloromethyl)benzamide
CID 43700629
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
3-(chloromethyl)-N-(2-methylcyclopropyl)benzamide
CID 62397719
3-(chloromethyl)-N-(2-methylcyclohexyl)benzamide
CID 43333330
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide
CID 63995699
3-chloro-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 126834663
3-(2-aminoethyl)-N-cyclohexylbenzamide
CID 62591538

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(oxan-4-yl)benzamide (CID 43610029) is 3-(chloromethyl)-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(oxan-4-yl)benzamide is O=C(NC1CCOCC1)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(oxan-4-yl)benzamide?
The InChIKey is WTSUBUOGJDNLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(16)15-12-4-6-17-7-5-12/h1-3,8,12H,4-7,9H2,(H,15,16).
What are the key properties of 3-(chloromethyl)-N-(oxan-4-yl)benzamide?
3-(chloromethyl)-N-(oxan-4-yl)benzamide has a molecular weight of 253.73 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 43610029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).