1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C14H20N2O2 — CID 82340696

IUPAC1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2ccc(CC(C)N)cc21
InChIInChI=1S/C14H20N2O2/c1-3-14(17)16-6-7-18-13-5-4-11(8-10(2)15)9-12(13)16/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyMMPCLAPCTHVANK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.71
Rot. Bonds3

About 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 82340696) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
PubChem CID82340696
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2ccc(CC(C)N)cc21
InChIInChI=1S/C14H20N2O2/c1-3-14(17)16-6-7-18-13-5-4-11(8-10(2)15)9-12(13)16/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyMMPCLAPCTHVANK-UHFFFAOYSA-N
XLogP1.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340016
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340688
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
CID 143588155
1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110639444
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The IUPAC name of 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 82340696) is 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The canonical SMILES for 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is CCC(=O)N1CCOc2ccc(CC(C)N)cc21.
What is the InChIKey of 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The InChIKey is MMPCLAPCTHVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-14(17)16-6-7-18-13-5-4-11(8-10(2)15)9-12(13)16/h4-5,9-10H,3,6-8,15H2,1-2H3.
What are the key properties of 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 82340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).