3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide

C13H17ClN2O2 — CID 43578897

IUPAC3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(CCl)c1)C(=O)N(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(13(18)16(2)3)15-12(17)11-6-4-5-10(7-11)8-14/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyCXDYWMHYRJHVSJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.63
Rot. Bonds4

About 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide

3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 43578897) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID43578897
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc(CCl)c1)C(=O)N(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(13(18)16(2)3)15-12(17)11-6-4-5-10(7-11)8-14/h4-7,9H,8H2,1-3H3,(H,15,17)
InChIKeyCXDYWMHYRJHVSJ-UHFFFAOYSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.63
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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide (CID 43578897) is 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1cccc(CCl)c1)C(=O)N(C)C.
What is the InChIKey of 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is CXDYWMHYRJHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(13(18)16(2)3)15-12(17)11-6-4-5-10(7-11)8-14/h4-7,9H,8H2,1-3H3,(H,15,17).
What are the key properties of 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide?
3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 268.74 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 43578897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).