4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82142367

IUPAC4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CCCN
InChIInChI=1S/C12H16N2O2/c1-9-3-4-10-11(7-9)16-8-12(15)14(10)6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyZLICRTSSNAVNJK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.07
Rot. Bonds3

About 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one

4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one (PubChem CID 82142367) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
PubChem CID82142367
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CCCN
InChIInChI=1S/C12H16N2O2/c1-9-3-4-10-11(7-9)16-8-12(15)14(10)6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyZLICRTSSNAVNJK-UHFFFAOYSA-N
XLogP1.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 42786112
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83163219

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one (CID 82142367) is 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2CCCN.
What is the InChIKey of 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZLICRTSSNAVNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-3-4-10-11(7-9)16-8-12(15)14(10)6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one?
4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82142367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).