1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane

C14H28N2 — CID 91168955

IUPAC1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane
SMILESC=C(C)C(C)C1CCN(C(C)(C)C)CCN1
InChIInChI=1S/C14H28N2/c1-11(2)12(3)13-7-9-16(10-8-15-13)14(4,5)6/h12-13,15H,1,7-10H2,2-6H3
InChIKeyBNVFXIBABZIKSW-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.66
Rot. Bonds2

About 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane

1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane (PubChem CID 91168955) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane
PubChem CID91168955
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane
SMILESC=C(C)C(C)C1CCN(C(C)(C)C)CCN1
InChIInChI=1S/C14H28N2/c1-11(2)12(3)13-7-9-16(10-8-15-13)14(4,5)6/h12-13,15H,1,7-10H2,2-6H3
InChIKeyBNVFXIBABZIKSW-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.66
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 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane?
The IUPAC name of 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane (CID 91168955) is 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane is C=C(C)C(C)C1CCN(C(C)(C)C)CCN1.
What is the InChIKey of 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane?
The InChIKey is BNVFXIBABZIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-11(2)12(3)13-7-9-16(10-8-15-13)14(4,5)6/h12-13,15H,1,7-10H2,2-6H3.
What are the key properties of 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane?
1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane has a molecular weight of 224.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(3-methylbut-3-en-2-yl)-1,4-diazepane is sourced from PubChem (CID 91168955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).