1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine

C13H28N2 — CID 112556046

IUPAC1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCN(CC(N)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28N2/c1-8-9-15(13(5,6)7)10-11(14)12(2,3)4/h8,11H,1,9-10,14H2,2-7H3
InChIKeyGPJSVETUPVRUCE-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.65
Rot. Bonds4

About 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine

1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine (PubChem CID 112556046) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine
PubChem CID112556046
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine
SMILESC=CCN(CC(N)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28N2/c1-8-9-15(13(5,6)7)10-11(14)12(2,3)4/h8,11H,1,9-10,14H2,2-7H3
InChIKeyGPJSVETUPVRUCE-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.65
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-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine?
The IUPAC name of 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine (CID 112556046) is 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine.
What is the SMILES notation for 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine?
The canonical SMILES for 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine is C=CCN(CC(N)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine?
The InChIKey is GPJSVETUPVRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-8-9-15(13(5,6)7)10-11(14)12(2,3)4/h8,11H,1,9-10,14H2,2-7H3.
What are the key properties of 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine?
1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine has a molecular weight of 212.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-3,3-dimethyl-1-N-prop-2-enylbutane-1,2-diamine is sourced from PubChem (CID 112556046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).