1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol

C20H32N2O3 — CID 109397522

IUPAC1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol
SMILESCOC1CCC2OCCN(CC(O)CN(C)Cc3ccccc3)C2C1
InChIInChI=1S/C20H32N2O3/c1-21(13-16-6-4-3-5-7-16)14-17(23)15-22-10-11-25-20-9-8-18(24-2)12-19(20)22/h3-7,17-20,23H,8-15H2,1-2H3
InChIKeySXTCKXOSERKVJP-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.75
Rot. Bonds7

About 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol

1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol (PubChem CID 109397522) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol
PubChem CID109397522
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol
SMILESCOC1CCC2OCCN(CC(O)CN(C)Cc3ccccc3)C2C1
InChIInChI=1S/C20H32N2O3/c1-21(13-16-6-4-3-5-7-16)14-17(23)15-22-10-11-25-20-9-8-18(24-2)12-19(20)22/h3-7,17-20,23H,8-15H2,1-2H3
InChIKeySXTCKXOSERKVJP-UHFFFAOYSA-N
XLogP1.75
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
CID 109397493
1-[benzyl(methyl)amino]-3-[2-(1-hydroxypropyl)piperidin-1-yl]propan-2-ol
CID 111462643
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063
1-[benzyl(methyl)amino]-3-[methyl(oxan-4-yl)amino]propan-2-ol
CID 111613392
1-[benzyl(methyl)amino]-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-ol
CID 110929917
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426746
(2S)-1-[benzyl(methyl)amino]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95610412
1-[benzyl(methyl)amino]-3-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56802826
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 100842295
1-[benzyl(methyl)amino]-3-(3,3-dimethylpyrrolidin-1-yl)propan-2-ol
CID 111489897
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
1-(2-benzyl-1,3-oxazolidin-3-yl)-3-chloropropan-2-ol
CID 21484973

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol?
The IUPAC name of 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol (CID 109397522) is 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol.
What is the SMILES notation for 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol?
The canonical SMILES for 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol is COC1CCC2OCCN(CC(O)CN(C)Cc3ccccc3)C2C1.
What is the InChIKey of 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol?
The InChIKey is SXTCKXOSERKVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-21(13-16-6-4-3-5-7-16)14-17(23)15-22-10-11-25-20-9-8-18(24-2)12-19(20)22/h3-7,17-20,23H,8-15H2,1-2H3.
What are the key properties of 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol?
1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol has a molecular weight of 348.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]-3-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propan-2-ol is sourced from PubChem (CID 109397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).