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

C16H32N2O — CID 62446728

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)N1CCOC2CCCCC21
InChIInChI=1S/C16H32N2O/c1-13(2)12-17-9-8-14(3)18-10-11-19-16-7-5-4-6-15(16)18/h13-17H,4-12H2,1-3H3
InChIKeyPYNLBGFLWKUNOW-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.65
Rot. Bonds6

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

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 62446728) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID62446728
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)N1CCOC2CCCCC21
InChIInChI=1S/C16H32N2O/c1-13(2)12-17-9-8-14(3)18-10-11-19-16-7-5-4-6-15(16)18/h13-17H,4-12H2,1-3H3
InChIKeyPYNLBGFLWKUNOW-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]butan-2-amine
CID 62570516
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-ethylpentan-1-amine
CID 83054122
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 62436396
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 65324377
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile
CID 64725504
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methyl-2-(methylamino)pentan-1-ol
CID 64825208
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 103226045
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methyl-2-(methylamino)pentanamide
CID 64709929
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine
CID 65322443
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64827723
4-(1-morpholin-3-ylpropan-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113462192

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine (CID 62446728) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)N1CCOC2CCCCC21.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PYNLBGFLWKUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-13(2)12-17-9-8-14(3)18-10-11-19-16-7-5-4-6-15(16)18/h13-17H,4-12H2,1-3H3.
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 268.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62446728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).