1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane

C18H31N3 — CID 167507269

IUPAC1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane
SMILESC=C/N=C/c1c(/C=C\C)c(/C=N/C)n(C)c1C.CC.CC
InChIInChI=1S/C14H19N3.2C2H6/c1-6-8-12-13(9-16-7-2)11(3)17(5)14(12)10-15-4;2*1-2/h6-10H,2H2,1,3-5H3;2*1-2H3/b8-6-,15-10+,16-9+;;
InChIKeyWBYOLCBJIBLQLE-KZSOQQQASA-N
MW289.47 g/mol
LogP5.03
Rot. Bonds4

About 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane

1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane (PubChem CID 167507269) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane.

Molecular Properties

Compound Name1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane
PubChem CID167507269
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane
SMILESC=C/N=C/c1c(/C=C\C)c(/C=N/C)n(C)c1C.CC.CC
InChIInChI=1S/C14H19N3.2C2H6/c1-6-8-12-13(9-16-7-2)11(3)17(5)14(12)10-15-4;2*1-2/h6-10H,2H2,1,3-5H3;2*1-2H3/b8-6-,15-10+,16-9+;;
InChIKeyWBYOLCBJIBLQLE-KZSOQQQASA-N
XLogP5.03
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-1,3,5-trimethyl-4-[(Z)-prop-1-enyl]pyrrole
CID 156554069
2,5-bis(ethenyl)-1,3-dimethyl-4-[(Z)-prop-1-enyl]pyrrole
CID 156568565
1-[(E)-1-[4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]pyrrol-3-yl]prop-1-en-2-yl]-3-methyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrole
CID 170020003
ethane;2-ethenyl-1,4-dimethyl-3-[(Z)-prop-1-enyl]pyrrole
CID 178086762
1,5-bis(ethenyl)-2-methyl-3,4,6-tris[(Z)-prop-1-enyl]benzene
CID 143846029
(4Z,5E)-2-ethenyl-5-ethylidene-1-methyl-3-[(Z)-prop-1-enyl]-4-prop-2-enylidenepyrrole
CID 174307966
N-ethenyl-1-(3-ethenyl-1-methylpyrrol-2-yl)methanimine
CID 143245781
1,2-dimethyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-c]pyridine
CID 143015909
1-[3-ethenyl-4-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-N-methylmethanimine
CID 144754527
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
1-ethenyl-2,3,5-trifluoro-4-methyl-6-[(E)-prop-1-enyl]benzene
CID 139403704
ethane;N-ethenyl-1-(2-methylphenyl)methanimine
CID 143039569

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane?
The IUPAC name of 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane (CID 167507269) is 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane.
What is the SMILES notation for 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane?
The canonical SMILES for 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane is C=C/N=C/c1c(/C=C\C)c(/C=N/C)n(C)c1C.CC.CC.
What is the InChIKey of 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane?
The InChIKey is WBYOLCBJIBLQLE-KZSOQQQASA-N. The full InChI is InChI=1S/C14H19N3.2C2H6/c1-6-8-12-13(9-16-7-2)11(3)17(5)14(12)10-15-4;2*1-2/h6-10H,2H2,1,3-5H3;2*1-2H3/b8-6-,15-10+,16-9+;;.
What are the key properties of 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane?
1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane has a molecular weight of 289.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-dimethyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]pyrrol-3-yl]-N-ethenylmethanimine;ethane is sourced from PubChem (CID 167507269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).