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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Related Compounds

CID 68052016
CID 68052016
CID 121358163
CID 121358163
CID 123595616
CID 123595616
CID 132131544
CID 132131544
CID 142185541
CID 142185541
CID 142185544
CID 142185544
CID 146207872
CID 146207872
CID 146542561
CID 146542561
CID 156415922
CID 156415922
CID 156796719
CID 156796719
CID 143346283
CID 143346283
CID 145255812
CID 145255812

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).