N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine

C12H27N3 — CID 77110690

IUPACN'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine
SMILESCC(C)CN(CC=CCN)CCN(C)C
InChIInChI=1S/C12H27N3/c1-12(2)11-15(8-6-5-7-13)10-9-14(3)4/h5-6,12H,7-11,13H2,1-4H3
InChIKeyGHKNEOWIHDXKHS-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.02
Rot. Bonds8

About N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine

N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine (PubChem CID 77110690) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine
PubChem CID77110690
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC NameN'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine
SMILESCC(C)CN(CC=CCN)CCN(C)C
InChIInChI=1S/C12H27N3/c1-12(2)11-15(8-6-5-7-13)10-9-14(3)4/h5-6,12H,7-11,13H2,1-4H3
InChIKeyGHKNEOWIHDXKHS-UHFFFAOYSA-N
XLogP1.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine (CID 77110690) is N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine is CC(C)CN(CC=CCN)CCN(C)C.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine?
The InChIKey is GHKNEOWIHDXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-12(2)11-15(8-6-5-7-13)10-9-14(3)4/h5-6,12H,7-11,13H2,1-4H3.
What are the key properties of N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine?
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).