(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine

C21H36N2O2 — CID 142201217

IUPAC(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine
SMILESC=C/C=C\C(C(=O)O)=C(/C)CCc1ccc(N)cc1.CC.CC.CN
InChIInChI=1S/C16H19NO2.2C2H6.CH5N/c1-3-4-5-15(16(18)19)12(2)6-7-13-8-10-14(17)11-9-13;3*1-2/h3-5,8-11H,1,6-7,17H2,2H3,(H,18,19);2*1-2H3;2H2,1H3/b5-4-,15-12-;;;
InChIKeyQYKSBXVWQRVVHI-YBZAQZKQSA-N
MW348.53 g/mol
LogP4.97
Rot. Bonds6

About (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine

(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine (PubChem CID 142201217) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine.

Molecular Properties

Compound Name(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine
PubChem CID142201217
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine
SMILESC=C/C=C\C(C(=O)O)=C(/C)CCc1ccc(N)cc1.CC.CC.CN
InChIInChI=1S/C16H19NO2.2C2H6.CH5N/c1-3-4-5-15(16(18)19)12(2)6-7-13-8-10-14(17)11-9-13;3*1-2/h3-5,8-11H,1,6-7,17H2,2H3,(H,18,19);2*1-2H3;2H2,1H3/b5-4-,15-12-;;;
InChIKeyQYKSBXVWQRVVHI-YBZAQZKQSA-N
XLogP4.97
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbut-3-enyl)aniline
CID 126710999
4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
CID 143639409
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
1-(4-aminophenyl)hexan-3-one
CID 116605405
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
CID 145059876
buta-1,3-diene;ethane;4-octylaniline
CID 143848294
4-octylaniline;(3E)-penta-1,3-diene
CID 143848272
2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbut-2-enoic acid
CID 144736660
4-phenylbutan-2-one;prop-1-ene
CID 166128425
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine?
The IUPAC name of (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine (CID 142201217) is (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine.
What is the SMILES notation for (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine?
The canonical SMILES for (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine is C=C/C=C\C(C(=O)O)=C(/C)CCc1ccc(N)cc1.CC.CC.CN.
What is the InChIKey of (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine?
The InChIKey is QYKSBXVWQRVVHI-YBZAQZKQSA-N. The full InChI is InChI=1S/C16H19NO2.2C2H6.CH5N/c1-3-4-5-15(16(18)19)12(2)6-7-13-8-10-14(17)11-9-13;3*1-2/h3-5,8-11H,1,6-7,17H2,2H3,(H,18,19);2*1-2H3;2H2,1H3/b5-4-,15-12-;;;.
What are the key properties of (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine?
(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine has a molecular weight of 348.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine is sourced from PubChem (CID 142201217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).