5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

C13H17ClN2O2 — CID 115215767

IUPAC5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CCCCl)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H17ClN2O2/c1-15(7-3-6-14)9-10-4-5-12-11(8-10)16(2)13(17)18-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPUHCBWCSGLDLHH-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.19
Rot. Bonds5

About 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115215767) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115215767
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CCCCl)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H17ClN2O2/c1-15(7-3-6-14)9-10-4-5-12-11(8-10)16(2)13(17)18-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyPUHCBWCSGLDLHH-UHFFFAOYSA-N
XLogP2.19
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 115215767) is 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is CN(CCCCl)Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PUHCBWCSGLDLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15(7-3-6-14)9-10-4-5-12-11(8-10)16(2)13(17)18-12/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 268.74 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115215767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).