2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid

C16H14N2O3 — CID 81313394

IUPAC2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c19-15(20)9-11-5-1-2-6-12(11)10-17-16-18-13-7-3-4-8-14(13)21-16/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyQUKZIBOUFMEVTA-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.07
Rot. Bonds5

About 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid

2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid (PubChem CID 81313394) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
PubChem CID81313394
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1nc2ccccc2o1
InChIInChI=1S/C16H14N2O3/c19-15(20)9-11-5-1-2-6-12(11)10-17-16-18-13-7-3-4-8-14(13)21-16/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyQUKZIBOUFMEVTA-UHFFFAOYSA-N
XLogP3.07
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
CID 22241271
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
N-[(5-bromo-2-fluorophenyl)methyl]-1,3-benzoxazol-2-amine
CID 47184777
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470
3-(1,3-benzoxazol-2-ylamino)-N,N-dimethylpropanamide
CID 47281823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid (CID 81313394) is 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNc1nc2ccccc2o1.
What is the InChIKey of 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid?
The InChIKey is QUKZIBOUFMEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-15(20)9-11-5-1-2-6-12(11)10-17-16-18-13-7-3-4-8-14(13)21-16/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid?
2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81313394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).