(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine

C11H14N2 — CID 88918032

IUPAC(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine
SMILESC=C(C)C(/C=c1/cc[nH]c1=C)=C/N
InChIInChI=1S/C11H14N2/c1-8(2)11(7-12)6-10-4-5-13-9(10)3/h4-7,13H,1,3,12H2,2H3/b10-6-,11-7+
InChIKeyUHUBCRAMXYSGSG-NAKBGQTNSA-N
MW174.25 g/mol
LogP0.62
Rot. Bonds2

About (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine

(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine (PubChem CID 88918032) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine
PubChem CID88918032
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine
SMILESC=C(C)C(/C=c1/cc[nH]c1=C)=C/N
InChIInChI=1S/C11H14N2/c1-8(2)11(7-12)6-10-4-5-13-9(10)3/h4-7,13H,1,3,12H2,2H3/b10-6-,11-7+
InChIKeyUHUBCRAMXYSGSG-NAKBGQTNSA-N
XLogP0.62
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 57086633
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CID 21560535
Cyclohepta[1,2-b]pyridine
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1H-cycloocta[b]pyrrole
CID 54226927
Dihydro 5h cyclopenta[c]pyridine
CID 68168321
Cyclopentaquinoline
CID 87329973
Cycloheptaquinoline
CID 87491065
Lithium 1,7-dihydroindol-7-ide
CID 134894157
1-[(2Z)-2-[(2E)-1,3-difluoropenta-2,4-dienylidene]-1,3-dihydropyrrol-4-yl]ethenamine
CID 118882786
2-ethylidene-3-(1-fluoropropylidene)-1H-pyrrole
CID 123276003
4-fluoro-5,6-dihydro-1H-indole
CID 123307377
2-ethylidene-3-(1-fluoroethylidene)-1H-pyrrole
CID 123394351

Frequently Asked Questions

What is the IUPAC name of (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine?
The IUPAC name of (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine (CID 88918032) is (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine is C=C(C)C(/C=c1/cc[nH]c1=C)=C/N.
What is the InChIKey of (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine?
The InChIKey is UHUBCRAMXYSGSG-NAKBGQTNSA-N. The full InChI is InChI=1S/C11H14N2/c1-8(2)11(7-12)6-10-4-5-13-9(10)3/h4-7,13H,1,3,12H2,2H3/b10-6-,11-7+.
What are the key properties of (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine?
(1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine has a molecular weight of 174.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-methyl-2-[(Z)-(2-methylidene-1H-pyrrol-3-ylidene)methyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 88918032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).