(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine

C12H21N3 — CID 134406468

IUPAC(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CC2(CC(C)C2)C1
InChIInChI=1S/C12H21N3/c1-9-5-12(6-9)7-15(8-12)11(14)4-3-10(2)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+
InChIKeyQBAFQQHSBHDZRY-ABRIWZISSA-N
MW207.32 g/mol
LogP1.38
Rot. Bonds2

About (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine

(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine (PubChem CID 134406468) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine
PubChem CID134406468
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CC2(CC(C)C2)C1
InChIInChI=1S/C12H21N3/c1-9-5-12(6-9)7-15(8-12)11(14)4-3-10(2)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+
InChIKeyQBAFQQHSBHDZRY-ABRIWZISSA-N
XLogP1.38
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine (CID 134406468) is (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)N1CC2(CC(C)C2)C1.
What is the InChIKey of (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine?
The InChIKey is QBAFQQHSBHDZRY-ABRIWZISSA-N. The full InChI is InChI=1S/C12H21N3/c1-9-5-12(6-9)7-15(8-12)11(14)4-3-10(2)13/h3-4,9H,5-8,13-14H2,1-2H3/b10-3-,11-4+.
What are the key properties of (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(6-methyl-2-azaspiro[3.3]heptan-2-yl)penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).