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

C13H16N2O2 — CID 43685723

IUPAC6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCC3CC3)cc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-6-10(4-5-12(11)17-8)14-7-9-2-3-9/h4-6,8-9,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyACTUKGRCKDYWJH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.23
Rot. Bonds3

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

6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43685723) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43685723
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCC3CC3)cc2NC1=O
InChIInChI=1S/C13H16N2O2/c1-8-13(16)15-11-6-10(4-5-12(11)17-8)14-7-9-2-3-9/h4-6,8-9,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyACTUKGRCKDYWJH-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 79724163
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
CID 43685662
6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43232161
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (CID 43685723) is 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCC3CC3)cc2NC1=O.
What is the InChIKey of 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ACTUKGRCKDYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-13(16)15-11-6-10(4-5-12(11)17-8)14-7-9-2-3-9/h4-6,8-9,14H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43685723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).