6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one

C11H14N2O2 — CID 82492156

IUPAC6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(N)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H14N2O2/c1-7(12)2-3-8-4-5-9-10(6-8)15-11(14)13-9/h4-7H,2-3,12H2,1H3,(H,13,14)
InChIKeyUQRMQYNSZSYEFM-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.40
Rot. Bonds3

About 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one

6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one (PubChem CID 82492156) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
PubChem CID82492156
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
SMILESCC(N)CCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H14N2O2/c1-7(12)2-3-8-4-5-9-10(6-8)15-11(14)13-9/h4-7H,2-3,12H2,1H3,(H,13,14)
InChIKeyUQRMQYNSZSYEFM-UHFFFAOYSA-N
XLogP1.40
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
CID 115203629
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one (CID 82492156) is 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one is CC(N)CCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is UQRMQYNSZSYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(12)2-3-8-4-5-9-10(6-8)15-11(14)13-9/h4-7H,2-3,12H2,1H3,(H,13,14).
What are the key properties of 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one?
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 206.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82492156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).