[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine

C13H19N3 — CID 155684855

IUPAC[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine
SMILESC=C/C=C\N(NC)C1=C(CN)C=CCC=C1
InChIInChI=1S/C13H19N3/c1-3-4-10-16(15-2)13-9-7-5-6-8-12(13)11-14/h3-4,6-10,15H,1,5,11,14H2,2H3/b10-4-
InChIKeyINHAKLDRFVSOBF-WMZJFQQLSA-N
MW217.32 g/mol
LogP1.85
Rot. Bonds5

About [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine

[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine (PubChem CID 155684855) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine.

Molecular Properties

Compound Name[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine
PubChem CID155684855
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine
SMILESC=C/C=C\N(NC)C1=C(CN)C=CCC=C1
InChIInChI=1S/C13H19N3/c1-3-4-10-16(15-2)13-9-7-5-6-8-12(13)11-14/h3-4,6-10,15H,1,5,11,14H2,2H3/b10-4-
InChIKeyINHAKLDRFVSOBF-WMZJFQQLSA-N
XLogP1.85
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine with MolForge

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Related Compounds

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(5Z,7Z)-2,4,4-trimethyl-3-methylidene-1H-diazocine
CID 57786367
2,5-Dimethyl-1,3a-dihydropyrazolo[1,5-a]pyridine
CID 58047670
2,6-ditert-butyl-1H-pyridazine
CID 69060860
1-Methyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 69986764
1-Ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 70003260
(1Z,3Z,6E)-6-[[amino(methyl)amino]methylidene]-3-methyl-5-methylideneocta-1,3,7-trien-1-amine
CID 88863715
6-Ethyl-1,3a-dihydropyrazolo[1,5-a]pyridine
CID 89033267
(1Z,3E)-4-hydrazinyl-5-methylidene-2-propan-2-ylhepta-1,3,6-trien-1-amine
CID 89209869

Frequently Asked Questions

What is the IUPAC name of [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine?
The IUPAC name of [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine (CID 155684855) is [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine.
What is the SMILES notation for [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine?
The canonical SMILES for [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine is C=C/C=C\N(NC)C1=C(CN)C=CCC=C1.
What is the InChIKey of [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine?
The InChIKey is INHAKLDRFVSOBF-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-4-10-16(15-2)13-9-7-5-6-8-12(13)11-14/h3-4,6-10,15H,1,5,11,14H2,2H3/b10-4-.
What are the key properties of [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine?
[2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine has a molecular weight of 217.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1Z)-buta-1,3-dienyl]-(methylamino)amino]cyclohepta-1,3,6-trien-1-yl]methanamine is sourced from PubChem (CID 155684855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).