N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine

C10H15N3 — CID 142928492

IUPACN'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
SMILESC=NC1=CC=CCC=C1NCCN
InChIInChI=1S/C10H15N3/c1-12-9-5-3-2-4-6-10(9)13-8-7-11/h2-3,5-6,13H,1,4,7-8,11H2
InChIKeyMAGDKRSPRGHDBL-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.96
Rot. Bonds4

About N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine

N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine (PubChem CID 142928492) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
PubChem CID142928492
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC NameN'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
SMILESC=NC1=CC=CCC=C1NCCN
InChIInChI=1S/C10H15N3/c1-12-9-5-3-2-4-6-10(9)13-8-7-11/h2-3,5-6,13H,1,4,7-8,11H2
InChIKeyMAGDKRSPRGHDBL-UHFFFAOYSA-N
XLogP0.96
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro 5h cycloheptapyrazine
CID 129802376
N'-cyclohexa-1,5-dien-1-ylethane-1,2-diamine
CID 68018885
(2E,4E)-N-ethyl-4-(methylideneamino)hepta-2,4-dien-3-amine
CID 88918610
(3E,5Z)-2-N-prop-1-en-2-ylhepta-3,5-diene-2,3-diamine
CID 89099556
1-N-[(E)-but-2-en-2-yl]cyclopenta-2,4-diene-1,2-diamine
CID 117662494
1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium
CID 123335311
4,8-dihydro-1H-cyclohepta[b]pyrazine
CID 123829027
N'-ethyl-N-[(2Z,4Z)-hepta-2,4-dien-4-yl]-N'-methylethane-1,2-diamine
CID 130195096
2-(1,2-Dihydropyridin-6-yl)-1,4-dihydropyridine
CID 130280602
(7Z)-7-propylidene-1,2-dihydroazepine
CID 132196707
(2E,4Z)-N-ethyl-5-methyl-2-(methylideneamino)hepta-2,4,6-trien-1-amine
CID 134557940
1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine
CID 138645601

Frequently Asked Questions

What is the IUPAC name of N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine?
The IUPAC name of N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine (CID 142928492) is N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine is C=NC1=CC=CCC=C1NCCN.
What is the InChIKey of N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine?
The InChIKey is MAGDKRSPRGHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-12-9-5-3-2-4-6-10(9)13-8-7-11/h2-3,5-6,13H,1,4,7-8,11H2.
What are the key properties of N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine?
N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine has a molecular weight of 177.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 142928492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).