(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine

C16H17NO2 — CID 166631025

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2)cc1
InChIInChI=1S/C16H17NO2/c1-18-14-8-6-12(7-9-14)10-13-11-19-16-5-3-2-4-15(16)17-13/h2-9,13,17H,10-11H2,1H3/t13-/m0/s1
InChIKeyYUHKKPIXRRFMKV-ZDUSSCGKSA-N
MW255.32 g/mol
LogP3.11
Rot. Bonds3

About (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine

(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 166631025) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID166631025
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2)cc1
InChIInChI=1S/C16H17NO2/c1-18-14-8-6-12(7-9-14)10-13-11-19-16-5-3-2-4-15(16)17-13/h2-9,13,17H,10-11H2,1H3/t13-/m0/s1
InChIKeyYUHKKPIXRRFMKV-ZDUSSCGKSA-N
XLogP3.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 2763760
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-[(2,4,6-Trimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride (4)
CID 91937906
2-(2-Methoxyanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
CID 5123423
1-(2-(Phenoxymethyl)phenyl)piperazine
CID 45483466
1-(2-Methoxyphenyl)-4-(4-phenylbutyl)piperazine
CID 44276571
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
2-Methyl-10,11-dihydro-dibenzo[b,f][1,4]oxazepine
CID 649766

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 166631025) is (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine is COc1ccc(C[C@H]2COc3ccccc3N2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YUHKKPIXRRFMKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO2/c1-18-14-8-6-12(7-9-14)10-13-11-19-16-5-3-2-4-15(16)17-13/h2-9,13,17H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 255.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 166631025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).