4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one

C12H17N3O2 — CID 115195443

IUPAC4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CCN)C(=O)CO2
InChIInChI=1S/C12H17N3O2/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-6,8,13-14H2
InChIKeyKQPRLWFEDOVXMI-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.13
Rot. Bonds4

About 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one (PubChem CID 115195443) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
PubChem CID115195443
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(CCN)C(=O)CO2
InChIInChI=1S/C12H17N3O2/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-6,8,13-14H2
InChIKeyKQPRLWFEDOVXMI-UHFFFAOYSA-N
XLogP-0.13
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one (CID 115195443) is 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one is NCCc1ccc2c(c1)N(CCN)C(=O)CO2.
What is the InChIKey of 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one?
The InChIKey is KQPRLWFEDOVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-4-3-9-1-2-11-10(7-9)15(6-5-14)12(16)8-17-11/h1-2,7H,3-6,8,13-14H2.
What are the key properties of 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one?
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115195443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).