6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

C13H17ClN2O2 — CID 115215537

IUPAC6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N(C)CCCCl)cc2NC1=O
InChIInChI=1S/C13H17ClN2O2/c1-9-13(17)15-11-8-10(4-5-12(11)18-9)16(2)7-3-6-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYKSQXSLBQRWSJE-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.47
Rot. Bonds4

About 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 115215537) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID115215537
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N(C)CCCCl)cc2NC1=O
InChIInChI=1S/C13H17ClN2O2/c1-9-13(17)15-11-8-10(4-5-12(11)18-9)16(2)7-3-6-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyYKSQXSLBQRWSJE-UHFFFAOYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 115166089
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 115215537) is 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(N(C)CCCCl)cc2NC1=O.
What is the InChIKey of 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YKSQXSLBQRWSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9-13(17)15-11-8-10(4-5-12(11)18-9)16(2)7-3-6-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 268.74 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115215537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).