3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine

C16H26N2 — CID 155703014

IUPAC3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine
SMILESC=C/C(=C\C1=C(C)CC2(CCNCC2)C1N)CC
InChIInChI=1S/C16H26N2/c1-4-13(5-2)10-14-12(3)11-16(15(14)17)6-8-18-9-7-16/h4,10,15,18H,1,5-9,11,17H2,2-3H3/b13-10+
InChIKeyQSMCTMAXOHMDQE-JLHYYAGUSA-N
MW246.40 g/mol
LogP2.93
Rot. Bonds3

About 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine

3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine (PubChem CID 155703014) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine.

Molecular Properties

Compound Name3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine
PubChem CID155703014
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine
SMILESC=C/C(=C\C1=C(C)CC2(CCNCC2)C1N)CC
InChIInChI=1S/C16H26N2/c1-4-13(5-2)10-14-12(3)11-16(15(14)17)6-8-18-9-7-16/h4,10,15,18H,1,5-9,11,17H2,2-3H3/b13-10+
InChIKeyQSMCTMAXOHMDQE-JLHYYAGUSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine?
The IUPAC name of 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine (CID 155703014) is 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine.
What is the SMILES notation for 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine?
The canonical SMILES for 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine is C=C/C(=C\C1=C(C)CC2(CCNCC2)C1N)CC.
What is the InChIKey of 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine?
The InChIKey is QSMCTMAXOHMDQE-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-13(5-2)10-14-12(3)11-16(15(14)17)6-8-18-9-7-16/h4,10,15,18H,1,5-9,11,17H2,2-3H3/b13-10+.
What are the key properties of 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine?
3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine has a molecular weight of 246.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-2-ethylbuta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-en-4-amine is sourced from PubChem (CID 155703014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).