(1,3-benzoxazol-6-ylmethylamino)methanol

C9H10N2O2 — CID 115229031

IUPAC(1,3-benzoxazol-6-ylmethylamino)methanol
SMILESOCNCc1ccc2ncoc2c1
InChIInChI=1S/C9H10N2O2/c12-5-10-4-7-1-2-8-9(3-7)13-6-11-8/h1-3,6,10,12H,4-5H2
InChIKeyVVVCXDHECWOWFQ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.87
Rot. Bonds3

About (1,3-benzoxazol-6-ylmethylamino)methanol

(1,3-benzoxazol-6-ylmethylamino)methanol (PubChem CID 115229031) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1,3-benzoxazol-6-ylmethylamino)methanol.

Molecular Properties

Compound Name(1,3-benzoxazol-6-ylmethylamino)methanol
PubChem CID115229031
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(1,3-benzoxazol-6-ylmethylamino)methanol
SMILESOCNCc1ccc2ncoc2c1
InChIInChI=1S/C9H10N2O2/c12-5-10-4-7-1-2-8-9(3-7)13-6-11-8/h1-3,6,10,12H,4-5H2
InChIKeyVVVCXDHECWOWFQ-UHFFFAOYSA-N
XLogP0.87
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
N-(1,3-benzoxazol-6-ylmethyl)-2-chloroethanamine
CID 115214866
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
1-amino-3-(1,3-benzoxazol-6-ylmethylamino)propan-2-ol
CID 115121411
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclobutane-1-carbonitrile
CID 115245286
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
2-[(1,3-benzoxazol-6-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250335
N-(1,3-benzoxazol-6-ylmethyl)-4-hydroxybutanamide
CID 115163001
1,3-benzoxazol-6-ylmethanamine
CID 55219292

Frequently Asked Questions

What is the IUPAC name of (1,3-benzoxazol-6-ylmethylamino)methanol?
The IUPAC name of (1,3-benzoxazol-6-ylmethylamino)methanol (CID 115229031) is (1,3-benzoxazol-6-ylmethylamino)methanol.
What is the SMILES notation for (1,3-benzoxazol-6-ylmethylamino)methanol?
The canonical SMILES for (1,3-benzoxazol-6-ylmethylamino)methanol is OCNCc1ccc2ncoc2c1.
What is the InChIKey of (1,3-benzoxazol-6-ylmethylamino)methanol?
The InChIKey is VVVCXDHECWOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-5-10-4-7-1-2-8-9(3-7)13-6-11-8/h1-3,6,10,12H,4-5H2.
What are the key properties of (1,3-benzoxazol-6-ylmethylamino)methanol?
(1,3-benzoxazol-6-ylmethylamino)methanol has a molecular weight of 178.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzoxazol-6-ylmethylamino)methanol is sourced from PubChem (CID 115229031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).