3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine

C13H20N4 — CID 136632054

IUPAC3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine
SMILESC=C(N)C1=CN/C(=N\C)C(=C)C=C1NC(C)C
InChIInChI=1S/C13H20N4/c1-8(2)17-12-6-9(3)13(15-5)16-7-11(12)10(4)14/h6-8,17H,3-4,14H2,1-2,5H3,(H,15,16)
InChIKeyOTFYRZQHYLJCAE-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.41
Rot. Bonds3

About 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine

3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine (PubChem CID 136632054) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine.

Molecular Properties

Compound Name3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine
PubChem CID136632054
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine
SMILESC=C(N)C1=CN/C(=N\C)C(=C)C=C1NC(C)C
InChIInChI=1S/C13H20N4/c1-8(2)17-12-6-9(3)13(15-5)16-7-11(12)10(4)14/h6-8,17H,3-4,14H2,1-2,5H3,(H,15,16)
InChIKeyOTFYRZQHYLJCAE-UHFFFAOYSA-N
XLogP1.41
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-methylidene-5-N-pentan-3-ylazepine-2,5-diamine
CID 90050869
6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine
CID 90050872
6-fluoro-5-N-(3-methylbutan-2-yl)-3-methylideneazepine-2,5-diamine
CID 90126419
3-methylidene-5-N-propan-2-yl-6-(trifluoromethyl)azepine-2,5-diamine
CID 90137030
3-methylidene-5-N-propyl-6-(trifluoromethyl)azepine-2,5-diamine
CID 90137034
6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90050868
5-N-butan-2-yl-6-chloro-3-methylideneazepine-2,5-diamine
CID 90050955
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90126466
5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine
CID 90137031
2-Tert-butyl-1,8a-dihydro-1,6-naphthyridin-5-amine
CID 90254267
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
CID 123196788
(Z)-N-(1-aminoethenyl)-2-[1-(ethylamino)ethenyl]-N'-methylbut-2-enimidamide
CID 129110365

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine?
The IUPAC name of 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine (CID 136632054) is 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine.
What is the SMILES notation for 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine?
The canonical SMILES for 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine is C=C(N)C1=CN/C(=N\C)C(=C)C=C1NC(C)C.
What is the InChIKey of 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine?
The InChIKey is OTFYRZQHYLJCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-8(2)17-12-6-9(3)13(15-5)16-7-11(12)10(4)14/h6-8,17H,3-4,14H2,1-2,5H3,(H,15,16).
What are the key properties of 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine?
3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine has a molecular weight of 232.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine is sourced from PubChem (CID 136632054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).