N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine

C12H16N2 — CID 129144729

IUPACN-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine
SMILESC=C1CC=CC(C(=C)C)=C(/C=N/C)N1
InChIInChI=1S/C12H16N2/c1-9(2)11-7-5-6-10(3)14-12(11)8-13-4/h5,7-8,14H,1,3,6H2,2,4H3/b13-8+
InChIKeyAPTLKRVOKWMWCG-MDWZMJQESA-N
MW188.27 g/mol
LogP2.58
Rot. Bonds2

About N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine

N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine (PubChem CID 129144729) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine.

Molecular Properties

Compound NameN-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine
PubChem CID129144729
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine
SMILESC=C1CC=CC(C(=C)C)=C(/C=N/C)N1
InChIInChI=1S/C12H16N2/c1-9(2)11-7-5-6-10(3)14-12(11)8-13-4/h5,7-8,14H,1,3,6H2,2,4H3/b13-8+
InChIKeyAPTLKRVOKWMWCG-MDWZMJQESA-N
XLogP2.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine?
The IUPAC name of N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine (CID 129144729) is N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine.
What is the SMILES notation for N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine?
The canonical SMILES for N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine is C=C1CC=CC(C(=C)C)=C(/C=N/C)N1.
What is the InChIKey of N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine?
The InChIKey is APTLKRVOKWMWCG-MDWZMJQESA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)11-7-5-6-10(3)14-12(11)8-13-4/h5,7-8,14H,1,3,6H2,2,4H3/b13-8+.
What are the key properties of N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine?
N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine has a molecular weight of 188.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylidene-6-prop-1-en-2-yl-1,3-dihydroazepin-7-yl)methanimine is sourced from PubChem (CID 129144729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).