(E)-1-methoxybut-1-ene-1,2-diamine

C5H12N2O — CID 139354738

IUPAC(E)-1-methoxybut-1-ene-1,2-diamine
SMILESCC/C(N)=C(/N)OC
InChIInChI=1S/C5H12N2O/c1-3-4(6)5(7)8-2/h3,6-7H2,1-2H3/b5-4+
InChIKeyKQZJGARWXRWLCI-SNAWJCMRSA-N
MW116.16 g/mol
LogP0.13
Rot. Bonds2

About (E)-1-methoxybut-1-ene-1,2-diamine

(E)-1-methoxybut-1-ene-1,2-diamine (PubChem CID 139354738) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is (E)-1-methoxybut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-methoxybut-1-ene-1,2-diamine
PubChem CID139354738
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name(E)-1-methoxybut-1-ene-1,2-diamine
SMILESCC/C(N)=C(/N)OC
InChIInChI=1S/C5H12N2O/c1-3-4(6)5(7)8-2/h3,6-7H2,1-2H3/b5-4+
InChIKeyKQZJGARWXRWLCI-SNAWJCMRSA-N
XLogP0.13
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-1-methoxybut-1-ene-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

Related Compounds

(E)-1-methoxy-3-methylbut-1-ene-1,2-diamine
CID 139354665
(E)-1-methoxyprop-1-ene-1,2-diamine
CID 139354826
(2-Amino-1-methoxy-3-methylbut-1-enyl)azanium
CID 146703350
(E)-1-ethenoxyprop-1-ene-1,2-diamine
CID 163566555
1-Methoxy-3-methylbut-1-ene-1,2-diamine
CID 146703351

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxybut-1-ene-1,2-diamine?
The IUPAC name of (E)-1-methoxybut-1-ene-1,2-diamine (CID 139354738) is (E)-1-methoxybut-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-methoxybut-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-methoxybut-1-ene-1,2-diamine is CC/C(N)=C(/N)OC.
What is the InChIKey of (E)-1-methoxybut-1-ene-1,2-diamine?
The InChIKey is KQZJGARWXRWLCI-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H12N2O/c1-3-4(6)5(7)8-2/h3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-1-methoxybut-1-ene-1,2-diamine?
(E)-1-methoxybut-1-ene-1,2-diamine has a molecular weight of 116.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxybut-1-ene-1,2-diamine is sourced from PubChem (CID 139354738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).