2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline

C16H24N2O — CID 107274411

IUPAC2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
SMILESNc1ccccc1CCCN1CCOC2CCCC21
InChIInChI=1S/C16H24N2O/c17-14-7-2-1-5-13(14)6-4-10-18-11-12-19-16-9-3-8-15(16)18/h1-2,5,7,15-16H,3-4,6,8-12,17H2
InChIKeyGRRSTNGCJNUNGU-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds4

About 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline

2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline (PubChem CID 107274411) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline.

Molecular Properties

Compound Name2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
PubChem CID107274411
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
SMILESNc1ccccc1CCCN1CCOC2CCCC21
InChIInChI=1S/C16H24N2O/c17-14-7-2-1-5-13(14)6-4-10-18-11-12-19-16-9-3-8-15(16)18/h1-2,5,7,15-16H,3-4,6,8-12,17H2
InChIKeyGRRSTNGCJNUNGU-UHFFFAOYSA-N
XLogP2.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]aniline
CID 107274621
2-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]aniline
CID 62495237
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
CID 65347854
4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62227452
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-bromophenyl)propan-1-one
CID 62629530
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]pyrazol-3-amine
CID 63316357
2-[3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propyl]aniline
CID 107274456
2-(3-piperidin-1-ylpropyl)aniline
CID 28721004
2-[3-(5-ethyl-2-methylmorpholin-4-yl)propyl]aniline
CID 107274350
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline?
The IUPAC name of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline (CID 107274411) is 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline.
What is the SMILES notation for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline?
The canonical SMILES for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline is Nc1ccccc1CCCN1CCOC2CCCC21.
What is the InChIKey of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline?
The InChIKey is GRRSTNGCJNUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c17-14-7-2-1-5-13(14)6-4-10-18-11-12-19-16-9-3-8-15(16)18/h1-2,5,7,15-16H,3-4,6,8-12,17H2.
What are the key properties of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline?
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline has a molecular weight of 260.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline is sourced from PubChem (CID 107274411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).