4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol

C17H19NO2 — CID 166627620

IUPAC4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol
SMILESCCN1c2ccccc2OC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C17H19NO2/c1-2-18-14(11-13-7-9-15(19)10-8-13)12-20-17-6-4-3-5-16(17)18/h3-10,14,19H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyNRNLMMWYSOASOL-AWEZNQCLSA-N
MW269.34 g/mol
LogP3.22
Rot. Bonds3

About 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol

4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol (PubChem CID 166627620) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol
PubChem CID166627620
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol
SMILESCCN1c2ccccc2OC[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C17H19NO2/c1-2-18-14(11-13-7-9-15(19)10-8-13)12-20-17-6-4-3-5-16(17)18/h3-10,14,19H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyNRNLMMWYSOASOL-AWEZNQCLSA-N
XLogP3.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol with MolForge

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Related Compounds

Anisopirol
CID 13333
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
2-Phenyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 9953602
2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
CID 448915
1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
Piperazine, 1-(2-methoxyphenyl)-4-(2-phenylethyl)-
CID 3826471
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
1-((2,6-Dimethylphenoxy)propyl)-4-(2-methoxyphenyl)piperazine hydrochloride
CID 54598062
1-Methyl-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10993930
1-{4-[2-(Azepan-1-yl)ethoxy]phenyl}-1-methyl-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 11091722
1-[(2,4,6-Trimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride (4)
CID 91937906
6-Isoquinolinol,1,2,3,4-tetrahydro-2-phenyl-1-[4-[2-(1-piperidinyl)ethoxy]phenyl]-
CID 3325226

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol (CID 166627620) is 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol is CCN1c2ccccc2OC[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol?
The InChIKey is NRNLMMWYSOASOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-18-14(11-13-7-9-15(19)10-8-13)12-20-17-6-4-3-5-16(17)18/h3-10,14,19H,2,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol?
4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol has a molecular weight of 269.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenol is sourced from PubChem (CID 166627620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).