3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane

C12H24N2 — CID 130993760

IUPAC3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane
SMILESC=C(C)CCN1CCCNC(C)(C)C1
InChIInChI=1S/C12H24N2/c1-11(2)6-9-14-8-5-7-13-12(3,4)10-14/h13H,1,5-10H2,2-4H3
InChIKeyUKZICEYCWIVQJK-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.03
Rot. Bonds3

About 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane

3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane (PubChem CID 130993760) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane
PubChem CID130993760
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane
SMILESC=C(C)CCN1CCCNC(C)(C)C1
InChIInChI=1S/C12H24N2/c1-11(2)6-9-14-8-5-7-13-12(3,4)10-14/h13H,1,5-10H2,2-4H3
InChIKeyUKZICEYCWIVQJK-UHFFFAOYSA-N
XLogP2.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane (CID 130993760) is 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane is C=C(C)CCN1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane?
The InChIKey is UKZICEYCWIVQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-11(2)6-9-14-8-5-7-13-12(3,4)10-14/h13H,1,5-10H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane?
3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane has a molecular weight of 196.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylbut-3-enyl)-1,4-diazepane is sourced from PubChem (CID 130993760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).