6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one

C15H15N3O3 — CID 107231797

IUPAC6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1cccc(CO)c1
InChIInChI=1S/C15H15N3O3/c16-11-5-14-13(18-15(20)21-14)6-12(11)17-7-9-2-1-3-10(4-9)8-19/h1-6,17,19H,7-8,16H2,(H,18,20)
InChIKeySJVRGTWYGVOZJS-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.81
Rot. Bonds4

About 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 107231797) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID107231797
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCc1cccc(CO)c1
InChIInChI=1S/C15H15N3O3/c16-11-5-14-13(18-15(20)21-14)6-12(11)17-7-9-2-1-3-10(4-9)8-19/h1-6,17,19H,7-8,16H2,(H,18,20)
InChIKeySJVRGTWYGVOZJS-UHFFFAOYSA-N
XLogP1.81
TPSA104.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
CID 115425969
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
[3-[(2-amino-5-methoxyanilino)methyl]phenyl]methanol
CID 107231944
6-amino-5-[3-(dimethylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 115425824

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one (CID 107231797) is 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCc1cccc(CO)c1.
What is the InChIKey of 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is SJVRGTWYGVOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-11-5-14-13(18-15(20)21-14)6-12(11)17-7-9-2-1-3-10(4-9)8-19/h1-6,17,19H,7-8,16H2,(H,18,20).
What are the key properties of 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 285.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107231797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).