3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine

C16H28N2O — CID 143559751

IUPAC3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
SMILESNCCCC1CCCCNCCOC2=C1C=CCC2
InChIInChI=1S/C16H28N2O/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16/h1,8,14,18H,2-7,9-13,17H2
InChIKeyAOZUMOWWQZWOQP-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.74
Rot. Bonds3

About 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine

3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine (PubChem CID 143559751) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
PubChem CID143559751
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
SMILESNCCCC1CCCCNCCOC2=C1C=CCC2
InChIInChI=1S/C16H28N2O/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16/h1,8,14,18H,2-7,9-13,17H2
InChIKeyAOZUMOWWQZWOQP-UHFFFAOYSA-N
XLogP2.74
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The IUPAC name of 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine (CID 143559751) is 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine.
What is the SMILES notation for 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The canonical SMILES for 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine is NCCCC1CCCCNCCOC2=C1C=CCC2.
What is the InChIKey of 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The InChIKey is AOZUMOWWQZWOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16/h1,8,14,18H,2-7,9-13,17H2.
What are the key properties of 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine has a molecular weight of 264.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine is sourced from PubChem (CID 143559751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).