5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one

C11H15N3O2 — CID 116933145

IUPAC5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CN)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-6(5-12)10(13)7-2-3-9-8(4-7)14-11(15)16-9/h2-4,6,10H,5,12-13H2,1H3,(H,14,15)
InChIKeyGJCXJEHTXNISBI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.72
Rot. Bonds3

About 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one

5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116933145) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
PubChem CID116933145
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(CN)C(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2/c1-6(5-12)10(13)7-2-3-9-8(4-7)14-11(15)16-9/h2-4,6,10H,5,12-13H2,1H3,(H,14,15)
InChIKeyGJCXJEHTXNISBI-UHFFFAOYSA-N
XLogP0.72
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115137951
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one (CID 116933145) is 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one is CC(CN)C(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is GJCXJEHTXNISBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-6(5-12)10(13)7-2-3-9-8(4-7)14-11(15)16-9/h2-4,6,10H,5,12-13H2,1H3,(H,14,15).
What are the key properties of 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one?
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116933145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).