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

C14H23N3 — CID 163828653

IUPAC(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine
SMILESC=C/C(=C\NCC(C)C)c1cnn(C(C)C)c1
InChIInChI=1S/C14H23N3/c1-6-13(8-15-7-11(2)3)14-9-16-17(10-14)12(4)5/h6,8-12,15H,1,7H2,2-5H3/b13-8+
InChIKeyOBTLHUVXCKSWKR-MDWZMJQESA-N
MW233.36 g/mol
LogP3.24
Rot. Bonds6

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

(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine (PubChem CID 163828653) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine
PubChem CID163828653
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine
SMILESC=C/C(=C\NCC(C)C)c1cnn(C(C)C)c1
InChIInChI=1S/C14H23N3/c1-6-13(8-15-7-11(2)3)14-9-16-17(10-14)12(4)5/h6,8-12,15H,1,7H2,2-5H3/b13-8+
InChIKeyOBTLHUVXCKSWKR-MDWZMJQESA-N
XLogP3.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.24
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-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine (CID 163828653) is (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine is C=C/C(=C\NCC(C)C)c1cnn(C(C)C)c1.
What is the InChIKey of (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine?
The InChIKey is OBTLHUVXCKSWKR-MDWZMJQESA-N. The full InChI is InChI=1S/C14H23N3/c1-6-13(8-15-7-11(2)3)14-9-16-17(10-14)12(4)5/h6,8-12,15H,1,7H2,2-5H3/b13-8+.
What are the key properties of (1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine?
(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine has a molecular weight of 233.36 g/mol, XLogP of 3.24, 6 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-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 163828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).