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

C17H25ClN2O — CID 114850329

IUPACN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C17H25ClN2O/c1-2-19-12-13-7-8-14(18)11-16(13)20-9-10-21-17-6-4-3-5-15(17)20/h7-8,11,15,17,19H,2-6,9-10,12H2,1H3
InChIKeyPBLBGWREXZNKTH-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.60
Rot. Bonds4

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

N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine (PubChem CID 114850329) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine
PubChem CID114850329
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C17H25ClN2O/c1-2-19-12-13-7-8-14(18)11-16(13)20-9-10-21-17-6-4-3-5-15(17)20/h7-8,11,15,17,19H,2-6,9-10,12H2,1H3
InChIKeyPBLBGWREXZNKTH-UHFFFAOYSA-N
XLogP3.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine
CID 114850325
N-[[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-pyridinyl]methyl]ethanamine
CID 105073347
1-[5-chloro-2-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 114849617
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114852999
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
N-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114851923
N-[[4-chloro-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114850627
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
CID 63093007
N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]ethanamine
CID 62293718
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 114850847
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371

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)-4-chlorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine (CID 114850329) is N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine is CCNCc1ccc(Cl)cc1N1CCOC2CCCCC21.
What is the InChIKey of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine?
The InChIKey is PBLBGWREXZNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-2-19-12-13-7-8-14(18)11-16(13)20-9-10-21-17-6-4-3-5-15(17)20/h7-8,11,15,17,19H,2-6,9-10,12H2,1H3.
What are the key properties of N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine?
N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine has a molecular weight of 308.85 g/mol, XLogP of 3.60, 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)-4-chlorophenyl]methyl]ethanamine is sourced from PubChem (CID 114850329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).