(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine

C7H13N3 — CID 89025481

IUPAC(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine
SMILESC=C(C)/N=C/C(N)=C(/C)N
InChIInChI=1S/C7H13N3/c1-5(2)10-4-7(9)6(3)8/h4H,1,8-9H2,2-3H3/b7-6+,10-4+
InChIKeyKTPZPAYPJJLPRC-PKOYOFPESA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds2

About (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine

(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine (PubChem CID 89025481) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine.

Molecular Properties

Compound Name(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine
PubChem CID89025481
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine
SMILESC=C(C)/N=C/C(N)=C(/C)N
InChIInChI=1S/C7H13N3/c1-5(2)10-4-7(9)6(3)8/h4H,1,8-9H2,2-3H3/b7-6+,10-4+
InChIKeyKTPZPAYPJJLPRC-PKOYOFPESA-N
XLogP0.74
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine?
The IUPAC name of (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine (CID 89025481) is (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine.
What is the SMILES notation for (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine?
The canonical SMILES for (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine is C=C(C)/N=C/C(N)=C(/C)N.
What is the InChIKey of (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine?
The InChIKey is KTPZPAYPJJLPRC-PKOYOFPESA-N. The full InChI is InChI=1S/C7H13N3/c1-5(2)10-4-7(9)6(3)8/h4H,1,8-9H2,2-3H3/b7-6+,10-4+.
What are the key properties of (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine?
(E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine has a molecular weight of 139.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-prop-1-en-2-yliminobut-2-ene-2,3-diamine is sourced from PubChem (CID 89025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).