2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine

C15H25N3 — CID 170210096

IUPAC2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine
SMILESC=C(/C=N/C=C\C)C1=NCC(CC)(CCNC)C1
InChIInChI=1S/C15H25N3/c1-5-8-17-11-13(3)14-10-15(6-2,12-18-14)7-9-16-4/h5,8,11,16H,3,6-7,9-10,12H2,1-2,4H3/b8-5-,17-11+
InChIKeyISGIKEBSZSSNHE-YMZVDNRMSA-N
MW247.39 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine

2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine (PubChem CID 170210096) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine
PubChem CID170210096
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine
SMILESC=C(/C=N/C=C\C)C1=NCC(CC)(CCNC)C1
InChIInChI=1S/C15H25N3/c1-5-8-17-11-13(3)14-10-15(6-2,12-18-14)7-9-16-4/h5,8,11,16H,3,6-7,9-10,12H2,1-2,4H3/b8-5-,17-11+
InChIKeyISGIKEBSZSSNHE-YMZVDNRMSA-N
XLogP3.00
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine (CID 170210096) is 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine is C=C(/C=N/C=C\C)C1=NCC(CC)(CCNC)C1.
What is the InChIKey of 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine?
The InChIKey is ISGIKEBSZSSNHE-YMZVDNRMSA-N. The full InChI is InChI=1S/C15H25N3/c1-5-8-17-11-13(3)14-10-15(6-2,12-18-14)7-9-16-4/h5,8,11,16H,3,6-7,9-10,12H2,1-2,4H3/b8-5-,17-11+.
What are the key properties of 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine?
2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine has a molecular weight of 247.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]-2,4-dihydropyrrol-3-yl]-N-methylethanamine is sourced from PubChem (CID 170210096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).