3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol

C16H17N3O2 — CID 107733910

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol
SMILESCCN(Cc1nc2cc(N)ccc2o1)c1cccc(O)c1
InChIInChI=1S/C16H17N3O2/c1-2-19(12-4-3-5-13(20)9-12)10-16-18-14-8-11(17)6-7-15(14)21-16/h3-9,20H,2,10,17H2,1H3
InChIKeyXZCYVGWVHZCNMF-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.14
Rot. Bonds4

About 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol

3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol (PubChem CID 107733910) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol
PubChem CID107733910
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol
SMILESCCN(Cc1nc2cc(N)ccc2o1)c1cccc(O)c1
InChIInChI=1S/C16H17N3O2/c1-2-19(12-4-3-5-13(20)9-12)10-16-18-14-8-11(17)6-7-15(14)21-16/h3-9,20H,2,10,17H2,1H3
InChIKeyXZCYVGWVHZCNMF-UHFFFAOYSA-N
XLogP3.14
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol (CID 107733910) is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol is CCN(Cc1nc2cc(N)ccc2o1)c1cccc(O)c1.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol?
The InChIKey is XZCYVGWVHZCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-19(12-4-3-5-13(20)9-12)10-16-18-14-8-11(17)6-7-15(14)21-16/h3-9,20H,2,10,17H2,1H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol?
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol has a molecular weight of 283.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl-ethylamino]phenol is sourced from PubChem (CID 107733910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).