6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one

C11H15N3O2 — CID 115195471

IUPAC6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCCNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H15N3O2/c12-4-6-13-5-3-8-1-2-9-10(7-8)16-11(15)14-9/h1-2,7,13H,3-6,12H2,(H,14,15)
InChIKeyRDTCUILBPCBUOM-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.21
Rot. Bonds5

About 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one

6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115195471) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115195471
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCCNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H15N3O2/c12-4-6-13-5-3-8-1-2-9-10(7-8)16-11(15)14-9/h1-2,7,13H,3-6,12H2,(H,14,15)
InChIKeyRDTCUILBPCBUOM-UHFFFAOYSA-N
XLogP0.21
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.21
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

6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
CID 20613951

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 115195471) is 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one is NCCNCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RDTCUILBPCBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-4-6-13-5-3-8-1-2-9-10(7-8)16-11(15)14-9/h1-2,7,13H,3-6,12H2,(H,14,15).
What are the key properties of 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115195471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).