5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one

C10H13N3O2 — CID 115195344

IUPAC5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESNCCNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O2/c11-3-4-12-6-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6,11H2,(H,13,14)
InChIKeyPCIWTIYOHNBVIB-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.17
Rot. Bonds4

About 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one

5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115195344) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115195344
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESNCCNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H13N3O2/c11-3-4-12-6-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6,11H2,(H,13,14)
InChIKeyPCIWTIYOHNBVIB-UHFFFAOYSA-N
XLogP0.17
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
1-(aminomethyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182711
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115123047
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 115195344) is 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one is NCCNCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is PCIWTIYOHNBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-3-4-12-6-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6,11H2,(H,13,14).
What are the key properties of 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one?
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 207.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115195344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).