3-[(1,3-benzoxazol-2-ylamino)methyl]phenol

C14H12N2O2 — CID 22241271

IUPAC3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
SMILESOc1cccc(CNc2nc3ccccc3o2)c1
InChIInChI=1S/C14H12N2O2/c17-11-5-3-4-10(8-11)9-15-14-16-12-6-1-2-7-13(12)18-14/h1-8,17H,9H2,(H,15,16)
InChIKeyHRQOCTMSQBYACS-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.15
Rot. Bonds3

About 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol

3-[(1,3-benzoxazol-2-ylamino)methyl]phenol (PubChem CID 22241271) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
PubChem CID22241271
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
SMILESOc1cccc(CNc2nc3ccccc3o2)c1
InChIInChI=1S/C14H12N2O2/c17-11-5-3-4-10(8-11)9-15-14-16-12-6-1-2-7-13(12)18-14/h1-8,17H,9H2,(H,15,16)
InChIKeyHRQOCTMSQBYACS-UHFFFAOYSA-N
XLogP3.15
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
N-methyl-1,3-benzoxazol-2-amine
CID 590605
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11396148
N-(4-Ethylphenyl)-5-methylbenzo[d]oxazol-2-amine
CID 24759786
N-(4-Ethylphenyl)benzo[d]oxazol-2-amine
CID 39918957
N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
CID 2003439

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol?
The IUPAC name of 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol (CID 22241271) is 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol?
The canonical SMILES for 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol is Oc1cccc(CNc2nc3ccccc3o2)c1.
What is the InChIKey of 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol?
The InChIKey is HRQOCTMSQBYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-11-5-3-4-10(8-11)9-15-14-16-12-6-1-2-7-13(12)18-14/h1-8,17H,9H2,(H,15,16).
What are the key properties of 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol?
3-[(1,3-benzoxazol-2-ylamino)methyl]phenol has a molecular weight of 240.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzoxazol-2-ylamino)methyl]phenol is sourced from PubChem (CID 22241271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).