N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine

C9H20N2O — CID 77110359

IUPACN'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine
SMILESCOCC(C)N(C)CC=CCN
InChIInChI=1S/C9H20N2O/c1-9(8-12-3)11(2)7-5-4-6-10/h4-5,9H,6-8,10H2,1-3H3
InChIKeyOJBGKLMOEAMEDQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.47
Rot. Bonds6

About N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine

N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine (PubChem CID 77110359) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine
PubChem CID77110359
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC NameN'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine
SMILESCOCC(C)N(C)CC=CCN
InChIInChI=1S/C9H20N2O/c1-9(8-12-3)11(2)7-5-4-6-10/h4-5,9H,6-8,10H2,1-3H3
InChIKeyOJBGKLMOEAMEDQ-UHFFFAOYSA-N
XLogP0.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.47
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'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine?
The IUPAC name of N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine (CID 77110359) is N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine.
What is the SMILES notation for N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine?
The canonical SMILES for N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine is COCC(C)N(C)CC=CCN.
What is the InChIKey of N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine?
The InChIKey is OJBGKLMOEAMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-9(8-12-3)11(2)7-5-4-6-10/h4-5,9H,6-8,10H2,1-3H3.
What are the key properties of N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine?
N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methoxypropan-2-yl)-N'-methylbut-2-ene-1,4-diamine is sourced from PubChem (CID 77110359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).