(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine

C11H18N2 — CID 166877084

IUPAC(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NC=C(C)C)C(/C=C\C)=C/N
InChIInChI=1S/C11H18N2/c1-5-6-11(7-12)10(4)13-8-9(2)3/h5-8,13H,4,12H2,1-3H3/b6-5-,11-7+
InChIKeyIUCIAZJXCBBWJQ-GNLLZQBYSA-N
MW178.28 g/mol
LogP2.43
Rot. Bonds4

About (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine

(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine (PubChem CID 166877084) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine
PubChem CID166877084
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NC=C(C)C)C(/C=C\C)=C/N
InChIInChI=1S/C11H18N2/c1-5-6-11(7-12)10(4)13-8-9(2)3/h5-8,13H,4,12H2,1-3H3/b6-5-,11-7+
InChIKeyIUCIAZJXCBBWJQ-GNLLZQBYSA-N
XLogP2.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine?
The IUPAC name of (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine (CID 166877084) is (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine is C=C(NC=C(C)C)C(/C=C\C)=C/N.
What is the InChIKey of (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine?
The InChIKey is IUCIAZJXCBBWJQ-GNLLZQBYSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-6-11(7-12)10(4)13-8-9(2)3/h5-8,13H,4,12H2,1-3H3/b6-5-,11-7+.
What are the key properties of (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine?
(1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine has a molecular weight of 178.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-N-(2-methylprop-1-enyl)-2-[(Z)-prop-1-enyl]buta-1,3-diene-1,3-diamine is sourced from PubChem (CID 166877084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).