N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine

C14H22N2 — CID 156714183

IUPACN,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine
SMILESC=C(C1=CC=CC(C)(C)N/C1=N\C)C(C)C
InChIInChI=1S/C14H22N2/c1-10(2)11(3)12-8-7-9-14(4,5)16-13(12)15-6/h7-10H,3H2,1-2,4-6H3,(H,15,16)
InChIKeyVFDGYNSTGQYOLR-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.09
Rot. Bonds2

About N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine

N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine (PubChem CID 156714183) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine.

Molecular Properties

Compound NameN,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine
PubChem CID156714183
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine
SMILESC=C(C1=CC=CC(C)(C)N/C1=N\C)C(C)C
InChIInChI=1S/C14H22N2/c1-10(2)11(3)12-8-7-9-14(4,5)16-13(12)15-6/h7-10H,3H2,1-2,4-6H3,(H,15,16)
InChIKeyVFDGYNSTGQYOLR-UHFFFAOYSA-N
XLogP3.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine with MolForge

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Related Compounds

7-But-2-enyl-7-methyl-2-pentan-2-yl-1,4,5,6-tetrahydro-1,3-diazepine
CID 91039751
N'-butyl-6-methyl-N-propan-2-ylcyclohexa-1,3-diene-1-carboximidamide
CID 124013843
8-methyl-4-propan-2-yl-3,4,8,9-tetrahydro-2H-pyrido[2,3-b]azepine;molecular hydrogen
CID 157035296
2-ethyl-6-methyl-4-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-3H-1,3,5-triazepine
CID 163735879
(9E)-N,4,11,11-tetramethyl-9-[(3E)-penta-1,3-dien-3-yl]-1-azacycloundeca-7,9-dien-2-imine
CID 166650825
6,6-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,5-dihydro-1H-pyrimidine
CID 166882348
(2E)-N'-methyl-2-(2-methylpropyl)penta-2,4-dienimidamide
CID 167121987
(2Z)-2-ethylidene-N'-methyl-N-(2-methylbutan-2-yl)hex-5-enimidamide
CID 145193328
8-methyl-4-propan-2-yl-3,4,8,9-tetrahydro-2H-pyrido[2,3-b]azepine
CID 157035297
(2Z)-N'-methyl-2-(2-methylpropyl)penta-2,4-dienimidamide
CID 177217363

Frequently Asked Questions

What is the IUPAC name of N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine?
The IUPAC name of N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine (CID 156714183) is N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine.
What is the SMILES notation for N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine?
The canonical SMILES for N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine is C=C(C1=CC=CC(C)(C)N/C1=N\C)C(C)C.
What is the InChIKey of N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine?
The InChIKey is VFDGYNSTGQYOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-10(2)11(3)12-8-7-9-14(4,5)16-13(12)15-6/h7-10H,3H2,1-2,4-6H3,(H,15,16).
What are the key properties of N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine?
N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine has a molecular weight of 218.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,7,7-trimethyl-3-(3-methylbut-1-en-2-yl)-1H-azepin-2-imine is sourced from PubChem (CID 156714183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).