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

C12H15ClN2O2 — CID 116937736

IUPAC6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(N)CCCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-7-12(16)15-10-6-8(9(14)4-5-13)2-3-11(10)17-7/h2-3,6-7,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyJAQNSOJYXGYDRM-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.03
Rot. Bonds3

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

6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116937736) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116937736
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(N)CCCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-7-12(16)15-10-6-8(9(14)4-5-13)2-3-11(10)17-7/h2-3,6-7,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyJAQNSOJYXGYDRM-UHFFFAOYSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116937736) is 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(N)CCCl)cc2NC1=O.
What is the InChIKey of 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JAQNSOJYXGYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7-12(16)15-10-6-8(9(14)4-5-13)2-3-11(10)17-7/h2-3,6-7,9H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).