3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane

C13H26N2 — CID 107901957

IUPAC3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane
SMILESCCC1CN(CC=C(C)C)C(C)CCN1
InChIInChI=1S/C13H26N2/c1-5-13-10-15(9-7-11(2)3)12(4)6-8-14-13/h7,12-14H,5-6,8-10H2,1-4H3
InChIKeyOZZLYBQXGDKWAS-UHFFFAOYSA-N
MW210.37 g/mol
LogP2.41
Rot. Bonds3

About 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane

3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane (PubChem CID 107901957) has the molecular formula C13H26N2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane
PubChem CID107901957
Molecular FormulaC13H26N2
Molecular Weight210.37 g/mol
Exact Mass210.21
IUPAC Name3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane
SMILESCCC1CN(CC=C(C)C)C(C)CCN1
InChIInChI=1S/C13H26N2/c1-5-13-10-15(9-7-11(2)3)12(4)6-8-14-13/h7,12-14H,5-6,8-10H2,1-4H3
InChIKeyOZZLYBQXGDKWAS-UHFFFAOYSA-N
XLogP2.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(3-methylbut-2-enyl)piperazine
CID 107901348
1-decyl-3-ethyl-7-methyl-1,4-diazepane
CID 64869451
3-ethyl-7-methyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869255
3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
CID 103184619
3-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 64869642
2,4-dimethyl-1-(3-methylbut-2-enyl)pyrrolidine
CID 126995395
2-ethyl-1-(3-methylbut-2-enyl)-5-propylpiperazine
CID 107901441
1-[(3,4-difluorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane
CID 82924524
9-methyl-10-(3-methylbut-2-enyl)-6,10-diazaspiro[4.6]undecane
CID 114014155
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
(3R,6S)-6-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxamide
CID 95292502
2-tert-butyl-1-(3-methylbut-2-enyl)-5-propylpiperazine
CID 114014077

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane (CID 107901957) is 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane is CCC1CN(CC=C(C)C)C(C)CCN1.
What is the InChIKey of 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane?
The InChIKey is OZZLYBQXGDKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-5-13-10-15(9-7-11(2)3)12(4)6-8-14-13/h7,12-14H,5-6,8-10H2,1-4H3.
What are the key properties of 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane?
3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane has a molecular weight of 210.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane is sourced from PubChem (CID 107901957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).