1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine

C12H18N2 — CID 123865726

IUPAC1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine
SMILESCC=CC=C/C=C1\C=NC(C(C)N)C1
InChIInChI=1S/C12H18N2/c1-3-4-5-6-7-11-8-12(10(2)13)14-9-11/h3-7,9-10,12H,8,13H2,1-2H3/b4-3?,6-5?,11-7-
InChIKeyQKRVUGLCOANSGS-JDHKOVSVSA-N
MW190.29 g/mol
LogP2.24
Rot. Bonds3

About 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine

1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine (PubChem CID 123865726) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine
PubChem CID123865726
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine
SMILESCC=CC=C/C=C1\C=NC(C(C)N)C1
InChIInChI=1S/C12H18N2/c1-3-4-5-6-7-11-8-12(10(2)13)14-9-11/h3-7,9-10,12H,8,13H2,1-2H3/b4-3?,6-5?,11-7-
InChIKeyQKRVUGLCOANSGS-JDHKOVSVSA-N
XLogP2.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-butylidene-2H-pyridin-2-yl)methanamine
CID 70596862
1-(6H-indol-7-yl)butan-2-amine
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N-methyl-5-methylidene-3-(methyliminomethyl)-4-propylhepta-3,6-dien-1-amine
CID 123736016
(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
CID 126763419
(Z)-6-methyl-4-methylidene-7-methyliminohept-5-en-1-amine
CID 134485431
4-buta-1,3-dien-2-yl-2-butyl-2H-pyrrole
CID 138649012
1-[(7aS)-7aH-indol-3-yl]propan-2-amine
CID 141687358
ethane;(4Z)-4-ethenyl-6,7-dimethylocta-4,6-dien-1-amine;(Z)-2-[(3Z)-6-ethyl-4-methylidene-3-[(Z)-3-methylpent-3-en-2-ylidene]cyclohexa-1,5-dien-1-yl]-N-methylbut-2-en-1-imine;2-methylprop-1-ene
CID 145161789
(1S)-1-[(6Z)-6-ethylidene-5-methyliminocyclohexa-1,3-dien-1-yl]ethanamine
CID 153602438
3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine
CID 155258772
(5E,7E)-8-methyl-3-methylidene-7-(methyliminomethyl)deca-5,7-dien-2-amine
CID 166778789
(3Z,5Z)-4-methyl-7-(methyliminomethyl)octa-3,5,7-trien-2-amine
CID 166834033

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine?
The IUPAC name of 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine (CID 123865726) is 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine.
What is the SMILES notation for 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine?
The canonical SMILES for 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine is CC=CC=C/C=C1\C=NC(C(C)N)C1.
What is the InChIKey of 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine?
The InChIKey is QKRVUGLCOANSGS-JDHKOVSVSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-4-5-6-7-11-8-12(10(2)13)14-9-11/h3-7,9-10,12H,8,13H2,1-2H3/b4-3?,6-5?,11-7-.
What are the key properties of 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine?
1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine has a molecular weight of 190.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4-hexa-2,4-dienylidene-2,3-dihydropyrrol-2-yl]ethanamine is sourced from PubChem (CID 123865726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).