2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

C15H17NO2 — CID 115066575

IUPAC2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESCc1cccc(Cc2nc3c(o2)CC(O)CC3)c1
InChIInChI=1S/C15H17NO2/c1-10-3-2-4-11(7-10)8-15-16-13-6-5-12(17)9-14(13)18-15/h2-4,7,12,17H,5-6,8-9H2,1H3
InChIKeyAHISXOKXNRDQSO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.42
Rot. Bonds2

About 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (PubChem CID 115066575) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
PubChem CID115066575
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESCc1cccc(Cc2nc3c(o2)CC(O)CC3)c1
InChIInChI=1S/C15H17NO2/c1-10-3-2-4-11(7-10)8-15-16-13-6-5-12(17)9-14(13)18-15/h2-4,7,12,17H,5-6,8-9H2,1H3
InChIKeyAHISXOKXNRDQSO-UHFFFAOYSA-N
XLogP2.42
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066632
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066633
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
CID 115066599
2-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-ol
CID 115066177
2-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066484
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
CID 115003886
[2-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]methanamine
CID 115066139
5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
CID 53418563
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
CID 115066146
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62089196
2-[(3-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-ol
CID 115066395
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (CID 115066575) is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is Cc1cccc(Cc2nc3c(o2)CC(O)CC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The InChIKey is AHISXOKXNRDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-3-2-4-11(7-10)8-15-16-13-6-5-12(17)9-14(13)18-15/h2-4,7,12,17H,5-6,8-9H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol has a molecular weight of 243.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is sourced from PubChem (CID 115066575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).