2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine

C16H24N2 — CID 126605214

IUPAC2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine
SMILESC=C/C=C\C1N(N)C(/C=C\C)=C(C=C)C1(C)CC
InChIInChI=1S/C16H24N2/c1-6-10-12-15-16(5,9-4)13(8-3)14(11-7-2)18(15)17/h6-8,10-12,15H,1,3,9,17H2,2,4-5H3/b11-7-,12-10-
InChIKeyPICHQBDOTTULOR-QVOAAWBYSA-N
MW244.38 g/mol
LogP3.72
Rot. Bonds5

About 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine

2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine (PubChem CID 126605214) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine
PubChem CID126605214
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine
SMILESC=C/C=C\C1N(N)C(/C=C\C)=C(C=C)C1(C)CC
InChIInChI=1S/C16H24N2/c1-6-10-12-15-16(5,9-4)13(8-3)14(11-7-2)18(15)17/h6-8,10-12,15H,1,3,9,17H2,2,4-5H3/b11-7-,12-10-
InChIKeyPICHQBDOTTULOR-QVOAAWBYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine (CID 126605214) is 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine is C=C/C=C\C1N(N)C(/C=C\C)=C(C=C)C1(C)CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine?
The InChIKey is PICHQBDOTTULOR-QVOAAWBYSA-N. The full InChI is InChI=1S/C16H24N2/c1-6-10-12-15-16(5,9-4)13(8-3)14(11-7-2)18(15)17/h6-8,10-12,15H,1,3,9,17H2,2,4-5H3/b11-7-,12-10-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine?
2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine has a molecular weight of 244.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-ethyl-3-methyl-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-amine is sourced from PubChem (CID 126605214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).