N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine

C11H16N2 — CID 123185222

IUPACN-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine
SMILESC=C(C)CC/N=C1\CCC=CC=N1
InChIInChI=1S/C11H16N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h3,5,8H,1,4,6-7,9H2,2H3/b13-11+
InChIKeyJIICWGGFFYBAHJ-ACCUITESSA-N
MW176.26 g/mol
LogP2.77
Rot. Bonds3

About N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine

N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine (PubChem CID 123185222) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine.

Molecular Properties

Compound NameN-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine
PubChem CID123185222
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine
SMILESC=C(C)CC/N=C1\CCC=CC=N1
InChIInChI=1S/C11H16N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h3,5,8H,1,4,6-7,9H2,2H3/b13-11+
InChIKeyJIICWGGFFYBAHJ-ACCUITESSA-N
XLogP2.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-7-methyl-N-propan-2-yl-4,5-dihydro-3H-azocin-2-imine
CID 123182495
N-propyl-3,4-dihydroazepin-2-imine
CID 123326575
N'-methyl-N-[(Z)-5-methylhex-2-enylidene]methanimidamide
CID 132243242
N-ethylidene-N'-[(1E,5Z)-2-methylhepta-1,5-dienyl]ethanimidamide
CID 134566816
6-ethyl-2-methyl-4H-1,3-diazepine
CID 141939938
2,4,6-trimethyl-4H-1,3-diazepine
CID 142223515
ethane;(3Z)-N-methyl-3-prop-2-enylidenepyridin-2-imine
CID 142845485
N-[1-(2,3-dihydropyridin-5-yl)prop-2-enylidene]-N'-methylethanimidamide
CID 142962297
2,4,4,6-Tetramethyl-1,3-diazepine
CID 143585606
ethane;(3Z)-N-ethyl-3-ethylidene-4-methylpyridin-2-imine
CID 143716390
2,7-Dimethyl-4,5-dihydro-1,3-diazocine
CID 147763095
N'-methyl-4H-azepine-3-carboximidamide
CID 153397424

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine?
The IUPAC name of N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine (CID 123185222) is N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine.
What is the SMILES notation for N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine?
The canonical SMILES for N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine is C=C(C)CC/N=C1\CCC=CC=N1.
What is the InChIKey of N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine?
The InChIKey is JIICWGGFFYBAHJ-ACCUITESSA-N. The full InChI is InChI=1S/C11H16N2/c1-10(2)7-9-13-11-6-4-3-5-8-12-11/h3,5,8H,1,4,6-7,9H2,2H3/b13-11+.
What are the key properties of N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine?
N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine has a molecular weight of 176.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-enyl)-3,4-dihydroazepin-2-imine is sourced from PubChem (CID 123185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).