(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine

C12H19N3 — CID 163892325

IUPAC(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine
SMILESC=C/C(=C\NCC(C)C)c1cnn(C)c1
InChIInChI=1S/C12H19N3/c1-5-11(7-13-6-10(2)3)12-8-14-15(4)9-12/h5,7-10,13H,1,6H2,2-4H3/b11-7+
InChIKeyQCPGYOAWPABASV-YRNVUSSQSA-N
MW205.30 g/mol
LogP2.19
Rot. Bonds5

About (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine

(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine (PubChem CID 163892325) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine
PubChem CID163892325
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine
SMILESC=C/C(=C\NCC(C)C)c1cnn(C)c1
InChIInChI=1S/C12H19N3/c1-5-11(7-13-6-10(2)3)12-8-14-15(4)9-12/h5,7-10,13H,1,6H2,2-4H3/b11-7+
InChIKeyQCPGYOAWPABASV-YRNVUSSQSA-N
XLogP2.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine (CID 163892325) is (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine is C=C/C(=C\NCC(C)C)c1cnn(C)c1.
What is the InChIKey of (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine?
The InChIKey is QCPGYOAWPABASV-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H19N3/c1-5-11(7-13-6-10(2)3)12-8-14-15(4)9-12/h5,7-10,13H,1,6H2,2-4H3/b11-7+.
What are the key properties of (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine?
(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 163892325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).