N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline

C17H26N2O — CID 62557391

IUPACN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline
SMILESCc1ccccc1NCCN1CCOC2CCCCC21
InChIInChI=1S/C17H26N2O/c1-14-6-2-3-7-15(14)18-10-11-19-12-13-20-17-9-5-4-8-16(17)19/h2-3,6-7,16-18H,4-5,8-13H2,1H3
InChIKeyUTJBXWWWGPFROT-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.05
Rot. Bonds4

About N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline (PubChem CID 62557391) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline.

Molecular Properties

Compound NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline
PubChem CID62557391
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline
SMILESCc1ccccc1NCCN1CCOC2CCCCC21
InChIInChI=1S/C17H26N2O/c1-14-6-2-3-7-15(14)18-10-11-19-12-13-20-17-9-5-4-8-16(17)19/h2-3,6-7,16-18H,4-5,8-13H2,1H3
InChIKeyUTJBXWWWGPFROT-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
CID 62558941
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2-methylaniline
CID 63503063
N-[2-(2,5-dimethylmorpholin-4-yl)ethyl]-2-methylaniline
CID 62560224
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
CID 82752272
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
2-methyl-N-[2-(2,3,5-trimethylpiperidin-1-yl)ethyl]aniline
CID 114597196
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 62623903
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55089832

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline?
The IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline (CID 62557391) is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline.
What is the SMILES notation for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline?
The canonical SMILES for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline is Cc1ccccc1NCCN1CCOC2CCCCC21.
What is the InChIKey of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline?
The InChIKey is UTJBXWWWGPFROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-6-2-3-7-15(14)18-10-11-19-12-13-20-17-9-5-4-8-16(17)19/h2-3,6-7,16-18H,4-5,8-13H2,1H3.
What are the key properties of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline?
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline has a molecular weight of 274.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline is sourced from PubChem (CID 62557391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).