7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine

C8H12N4 — CID 162731207

IUPAC7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine
SMILES[H]/N=C/C1=C(N)C=C(C)CC(N)=N1
InChIInChI=1S/C8H12N4/c1-5-2-6(10)7(4-9)12-8(11)3-5/h2,4,9H,3,10H2,1H3,(H2,11,12)/b9-4+
InChIKeyUGCFBGWIHLKHKR-RUDMXATFSA-N
MW164.21 g/mol
LogP0.51
Rot. Bonds1

About 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine

7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine (PubChem CID 162731207) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine.

Molecular Properties

Compound Name7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine
PubChem CID162731207
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine
SMILES[H]/N=C/C1=C(N)C=C(C)CC(N)=N1
InChIInChI=1S/C8H12N4/c1-5-2-6(10)7(4-9)12-8(11)3-5/h2,4,9H,3,10H2,1H3,(H2,11,12)/b9-4+
InChIKeyUGCFBGWIHLKHKR-RUDMXATFSA-N
XLogP0.51
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolo[2,3-g][1,2]benzodiazepin-2-amine
CID 70067391
2H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 91539100
(2Z,4E)-N'-ethyl-4-methyl-2-(methylideneamino)-3-(pentylideneamino)hepta-2,4-dienimidamide
CID 123983054
(5E)-5-(3-methylbut-2-enylidene)-7-methylidene-1,3-diazepin-4-amine
CID 126599083
(2Z)-3-amino-N'-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
CID 129060199
(E,4Z)-N'-[(3E)-hexa-1,3-dien-3-yl]-2-methyl-4-[(E)-prop-2-enylidenehydrazinylidene]but-2-enimidamide
CID 130256138
6-Methylpyrido[2,3-b]azepin-6-amine
CID 143260188
3,4,6-trimethyl-3H-azepine-2,5-diamine
CID 144980718
7-(1-aminoethenyl)-8H-pyrazino[2,3-b]azepin-2-amine
CID 145512366
N-(3-methylbut-2-en-2-yl)-3-methylidenepyridin-2-imine
CID 146436857
(5Z,6Z)-5-but-3-enylidene-6-(3H-pyridin-2-ylidene)pyridin-2-amine
CID 155052883
(4E)-4-(3-methylbut-2-enylidene)-5-methylidenepyrimidin-2-amine
CID 156307894

Frequently Asked Questions

What is the IUPAC name of 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine?
The IUPAC name of 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine (CID 162731207) is 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine.
What is the SMILES notation for 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine?
The canonical SMILES for 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine is [H]/N=C/C1=C(N)C=C(C)CC(N)=N1.
What is the InChIKey of 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine?
The InChIKey is UGCFBGWIHLKHKR-RUDMXATFSA-N. The full InChI is InChI=1S/C8H12N4/c1-5-2-6(10)7(4-9)12-8(11)3-5/h2,4,9H,3,10H2,1H3,(H2,11,12)/b9-4+.
What are the key properties of 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine?
7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine has a molecular weight of 164.21 g/mol, XLogP of 0.51, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methanimidoyl-4-methyl-3H-azepine-2,6-diamine is sourced from PubChem (CID 162731207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).