N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine

C12H22N2O — CID 79082159

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine
SMILESC=CCCNCC1CN2CCCC2CO1
InChIInChI=1S/C12H22N2O/c1-2-3-6-13-8-12-9-14-7-4-5-11(14)10-15-12/h2,11-13H,1,3-10H2
InChIKeyGRQIKPNOGMXPFQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.02
Rot. Bonds5

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine (PubChem CID 79082159) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine
PubChem CID79082159
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine
SMILESC=CCCNCC1CN2CCCC2CO1
InChIInChI=1S/C12H22N2O/c1-2-3-6-13-8-12-9-14-7-4-5-11(14)10-15-12/h2,11-13H,1,3-10H2
InChIKeyGRQIKPNOGMXPFQ-UHFFFAOYSA-N
XLogP1.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine (CID 79082159) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine is C=CCCNCC1CN2CCCC2CO1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine?
The InChIKey is GRQIKPNOGMXPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-3-6-13-8-12-9-14-7-4-5-11(14)10-15-12/h2,11-13H,1,3-10H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine has a molecular weight of 210.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)but-3-en-1-amine is sourced from PubChem (CID 79082159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).