3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol

C18H21NO4 — CID 67906495

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol
SMILESCOc1ccc(CCC2Cc3cc(O)ccc3ON2)cc1OC
InChIInChI=1S/C18H21NO4/c1-21-17-7-4-12(9-18(17)22-2)3-5-14-10-13-11-15(20)6-8-16(13)23-19-14/h4,6-9,11,14,19-20H,3,5,10H2,1-2H3
InChIKeyAZZJSIYPUAIXKQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol

3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol (PubChem CID 67906495) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol
PubChem CID67906495
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol
SMILESCOc1ccc(CCC2Cc3cc(O)ccc3ON2)cc1OC
InChIInChI=1S/C18H21NO4/c1-21-17-7-4-12(9-18(17)22-2)3-5-14-10-13-11-15(20)6-8-16(13)23-19-14/h4,6-9,11,14,19-20H,3,5,10H2,1-2H3
InChIKeyAZZJSIYPUAIXKQ-UHFFFAOYSA-N
XLogP2.85
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465876
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870659
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
CID 102319604
3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 42604621
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
2-(3,4-dimethoxyphenyl)-N-methyl-N-(morpholin-2-ylmethyl)ethanamine
CID 42849152
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol (CID 67906495) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol is COc1ccc(CCC2Cc3cc(O)ccc3ON2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol?
The InChIKey is AZZJSIYPUAIXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-21-17-7-4-12(9-18(17)22-2)3-5-14-10-13-11-15(20)6-8-16(13)23-19-14/h4,6-9,11,14,19-20H,3,5,10H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol?
3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol has a molecular weight of 315.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,2-benzoxazin-6-ol is sourced from PubChem (CID 67906495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).