2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

C15H19NO3 — CID 115065955

IUPAC2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESCOc1ccc(CC2=NC3CC(O)CCC3O2)cc1
InChIInChI=1S/C15H19NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-9-11(17)4-7-14(13)19-15/h2-3,5-6,11,13-14,17H,4,7-9H2,1H3
InChIKeyLNWBLYQNSSRRKS-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.95
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (PubChem CID 115065955) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
PubChem CID115065955
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESCOc1ccc(CC2=NC3CC(O)CCC3O2)cc1
InChIInChI=1S/C15H19NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-9-11(17)4-7-14(13)19-15/h2-3,5-6,11,13-14,17H,4,7-9H2,1H3
InChIKeyLNWBLYQNSSRRKS-UHFFFAOYSA-N
XLogP1.95
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065977
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065953
2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065981
[(4R)-2-[(4-methoxyphenyl)methyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 910157
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061230
4-ethyl-2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole
CID 3041214
cis-(1R,3R)-3-[2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 11506917
3-[2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 65444252
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066633
3-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270839
4-[[2-(4-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106133202

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (CID 115065955) is 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is COc1ccc(CC2=NC3CC(O)CCC3O2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The InChIKey is LNWBLYQNSSRRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-9-11(17)4-7-14(13)19-15/h2-3,5-6,11,13-14,17H,4,7-9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol has a molecular weight of 261.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is sourced from PubChem (CID 115065955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).