3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine

C12H26N2O — CID 114466367

IUPAC3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
SMILESC=C(C)COCCNC(CN)C(C)(C)C
InChIInChI=1S/C12H26N2O/c1-10(2)9-15-7-6-14-11(8-13)12(3,4)5/h11,14H,1,6-9,13H2,2-5H3
InChIKeyKWBVUMLSNFFOAV-UHFFFAOYSA-N
MW214.35 g/mol
LogP1.54
Rot. Bonds7

About 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine

3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine (PubChem CID 114466367) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
PubChem CID114466367
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
SMILESC=C(C)COCCNC(CN)C(C)(C)C
InChIInChI=1S/C12H26N2O/c1-10(2)9-15-7-6-14-11(8-13)12(3,4)5/h11,14H,1,6-9,13H2,2-5H3
InChIKeyKWBVUMLSNFFOAV-UHFFFAOYSA-N
XLogP1.54
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine (CID 114466367) is 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine is C=C(C)COCCNC(CN)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The InChIKey is KWBVUMLSNFFOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-10(2)9-15-7-6-14-11(8-13)12(3,4)5/h11,14H,1,6-9,13H2,2-5H3.
What are the key properties of 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine has a molecular weight of 214.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine is sourced from PubChem (CID 114466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).