3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine

C12H14N2 — CID 142296123

IUPAC3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine
SMILESC=C/C=C\C1=CN(N)C12C=CC=CC2
InChIInChI=1S/C12H14N2/c1-2-3-7-11-10-14(13)12(11)8-5-4-6-9-12/h2-8,10H,1,9,13H2/b7-3-
InChIKeyPRKTXLGZCDOTSD-CLTKARDFSA-N
MW186.26 g/mol
LogP2.06
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine

3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine (PubChem CID 142296123) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine
PubChem CID142296123
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine
SMILESC=C/C=C\C1=CN(N)C12C=CC=CC2
InChIInChI=1S/C12H14N2/c1-2-3-7-11-10-14(13)12(11)8-5-4-6-9-12/h2-8,10H,1,9,13H2/b7-3-
InChIKeyPRKTXLGZCDOTSD-CLTKARDFSA-N
XLogP2.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-bis(prop-2-enyl)cyclohexa-1,3-diene
CID 174405622
6-[(1E)-buta-1,3-dienyl]-6-methylcyclohexa-2,4-dien-1-amine
CID 142922310
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
1-ethenylcyclohexa-2,4-dien-1-ol
CID 66814582
(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
5-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-amine
CID 118249493
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
5-deca-1,3,7,9-tetraenyl-6-methylidene-5-nona-1,6,8-trienylcycloocta-1,3-diene
CID 57036925
1-tert-butylcyclohexa-2,4-dien-1-amine
CID 150805435
1-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
CID 18921248
(1-bromocyclohexa-2,4-dien-1-yl)hydrazine
CID 171662498
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine (CID 142296123) is 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine is C=C/C=C\C1=CN(N)C12C=CC=CC2.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine?
The InChIKey is PRKTXLGZCDOTSD-CLTKARDFSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-3-7-11-10-14(13)12(11)8-5-4-6-9-12/h2-8,10H,1,9,13H2/b7-3-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine?
3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine has a molecular weight of 186.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-1-azaspiro[3.5]nona-2,5,7-trien-1-amine is sourced from PubChem (CID 142296123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).