4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol

C16H17NO3 — CID 117219975

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
SMILESCOc1cc(CN2CCOc3ccccc32)ccc1O
InChIInChI=1S/C16H17NO3/c1-19-16-10-12(6-7-14(16)18)11-17-8-9-20-15-5-3-2-4-13(15)17/h2-7,10,18H,8-9,11H2,1H3
InChIKeyVYJNBCNOGZLEFR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.80
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol

4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol (PubChem CID 117219975) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
PubChem CID117219975
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
SMILESCOc1cc(CN2CCOc3ccccc32)ccc1O
InChIInChI=1S/C16H17NO3/c1-19-16-10-12(6-7-14(16)18)11-17-8-9-20-15-5-3-2-4-13(15)17/h2-7,10,18H,8-9,11H2,1H3
InChIKeyVYJNBCNOGZLEFR-UHFFFAOYSA-N
XLogP2.80
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
CID 82963751
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
CID 117219963
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 119030808
2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 117221511
methyl 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)furan-2-carboxylate
CID 33449348
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 75511652
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methoxyphenol
CID 82975067
4-[2-(2,3-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine
CID 11403808
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 110754936
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110754901

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol (CID 117219975) is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol is COc1cc(CN2CCOc3ccccc32)ccc1O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol?
The InChIKey is VYJNBCNOGZLEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-16-10-12(6-7-14(16)18)11-17-8-9-20-15-5-3-2-4-13(15)17/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol?
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol has a molecular weight of 271.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol is sourced from PubChem (CID 117219975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).