(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine

C13H21N3 — CID 166788073

IUPAC(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine
SMILESC=N/C(NC1CC1)=C(/C=CC)C(=C)NCC
InChIInChI=1S/C13H21N3/c1-5-7-12(10(3)15-6-2)13(14-4)16-11-8-9-11/h5,7,11,15-16H,3-4,6,8-9H2,1-2H3/b7-5?,13-12+
InChIKeyCUQMNYYXBJUKCU-NDEYZBCESA-N
MW219.33 g/mol
LogP2.35
Rot. Bonds7

About (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine

(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine (PubChem CID 166788073) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine
PubChem CID166788073
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine
SMILESC=N/C(NC1CC1)=C(/C=CC)C(=C)NCC
InChIInChI=1S/C13H21N3/c1-5-7-12(10(3)15-6-2)13(14-4)16-11-8-9-11/h5,7,11,15-16H,3-4,6,8-9H2,1-2H3/b7-5?,13-12+
InChIKeyCUQMNYYXBJUKCU-NDEYZBCESA-N
XLogP2.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine (CID 166788073) is (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine is C=N/C(NC1CC1)=C(/C=CC)C(=C)NCC.
What is the InChIKey of (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine?
The InChIKey is CUQMNYYXBJUKCU-NDEYZBCESA-N. The full InChI is InChI=1S/C13H21N3/c1-5-7-12(10(3)15-6-2)13(14-4)16-11-8-9-11/h5,7,11,15-16H,3-4,6,8-9H2,1-2H3/b7-5?,13-12+.
What are the key properties of (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine?
(1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine has a molecular weight of 219.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-cyclopropyl-3-N-ethyl-1-(methylideneamino)-2-prop-1-enylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 166788073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).