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

C14H19N3O2 — CID 115119034

IUPAC6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(C1CCNC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c15-5-3-10-1-2-13-12(7-10)17(14(18)9-19-13)11-4-6-16-8-11/h1-2,7,11,16H,3-6,8-9,15H2
InChIKeyLRAAVEHNXYIXPT-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.28
Rot. Bonds3

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

6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one (PubChem CID 115119034) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one
PubChem CID115119034
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one
SMILESNCCc1ccc2c(c1)N(C1CCNC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c15-5-3-10-1-2-13-12(7-10)17(14(18)9-19-13)11-4-6-16-8-11/h1-2,7,11,16H,3-6,8-9,15H2
InChIKeyLRAAVEHNXYIXPT-UHFFFAOYSA-N
XLogP0.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminoethyl)-1-pyrrolidin-3-yl-3H-indol-2-one
CID 115119004
4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 117040823
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one (CID 115119034) is 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one is NCCc1ccc2c(c1)N(C1CCNC1)C(=O)CO2.
What is the InChIKey of 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one?
The InChIKey is LRAAVEHNXYIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-5-3-10-1-2-13-12(7-10)17(14(18)9-19-13)11-4-6-16-8-11/h1-2,7,11,16H,3-6,8-9,15H2.
What are the key properties of 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-pyrrolidin-3-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115119034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).