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

C13H19N3O2 — CID 115198782

IUPAC6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(CN)CNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-9(7-14)8-15-5-4-10-2-3-11-12(6-10)18-13(17)16-11/h2-3,6,9,15H,4-5,7-8,14H2,1H3,(H,16,17)
InChIKeyJNKWTSWLCKGGPQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds6

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

6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115198782) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115198782
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(CN)CNCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H19N3O2/c1-9(7-14)8-15-5-4-10-2-3-11-12(6-10)18-13(17)16-11/h2-3,6,9,15H,4-5,7-8,14H2,1H3,(H,16,17)
InChIKeyJNKWTSWLCKGGPQ-UHFFFAOYSA-N
XLogP0.85
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
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-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
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
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 115198782) is 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is CC(CN)CNCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is JNKWTSWLCKGGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(7-14)8-15-5-4-10-2-3-11-12(6-10)18-13(17)16-11/h2-3,6,9,15H,4-5,7-8,14H2,1H3,(H,16,17).
What are the key properties of 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115198782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).