5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine

C15H21N3 — CID 126495814

IUPAC5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine
SMILESC/C=C(C)\C(N)=C/C/C=N/C1=CCC=C(N)C=C1
InChIInChI=1S/C15H21N3/c1-3-12(2)15(17)8-5-11-18-14-7-4-6-13(16)9-10-14/h3,6-11H,4-5,16-17H2,1-2H3/b12-3-,15-8+,18-11+
InChIKeyIQAKTQDMMCFJNX-OAIDZBBUSA-N
MW243.35 g/mol
LogP2.94
Rot. Bonds4

About 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine

5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine (PubChem CID 126495814) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine
PubChem CID126495814
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine
SMILESC/C=C(C)\C(N)=C/C/C=N/C1=CCC=C(N)C=C1
InChIInChI=1S/C15H21N3/c1-3-12(2)15(17)8-5-11-18-14-7-4-6-13(16)9-10-14/h3,6-11H,4-5,16-17H2,1-2H3/b12-3-,15-8+,18-11+
InChIKeyIQAKTQDMMCFJNX-OAIDZBBUSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine with MolForge

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Related Compounds

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CID 137410374
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CID 167120260
6-Fluoro-6-methylazepin-3-amine
CID 178157545
(Z)-2-[(E)-2-(buta-1,3-dien-2-yliminomethyl)-3,3,3-trifluoroprop-1-enyl]but-2-ene-1,3-diamine
CID 168203154
2-(3H-azepin-7-yl)ethanamine
CID 54217416
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
(3Z)-3-(ethenyliminomethyl)hexa-1,3-dien-2-amine;yttrium
CID 60125184
1-[(2S)-2,3-dimethyl-3,6-dihydro-2H-azepin-5-yl]ethenamine
CID 69915408
(5Z,6E)-5-ethylidene-6-prop-2-enylidenepyridin-3-amine
CID 87171102
7-[(1Z)-buta-1,3-dienyl]-6-methyl-3H-azepine
CID 88243648
7-Methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine
CID 89329451
N-[(4E)-2,6-dimethylocta-2,4,6-trien-3-yl]ethanimine
CID 90909232

Frequently Asked Questions

What is the IUPAC name of 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine (CID 126495814) is 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine is C/C=C(C)\C(N)=C/C/C=N/C1=CCC=C(N)C=C1.
What is the InChIKey of 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is IQAKTQDMMCFJNX-OAIDZBBUSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-12(2)15(17)8-5-11-18-14-7-4-6-13(16)9-10-14/h3,6-11H,4-5,16-17H2,1-2H3/b12-3-,15-8+,18-11+.
What are the key properties of 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine?
5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 243.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E,5Z)-4-amino-5-methylhepta-3,5-dienylidene]amino]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 126495814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).