(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid

C22H26N2O4 — CID 174970107

IUPAC(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid
SMILESCCc1cccc(CN)c1/C(C(=O)O)=C(/C(=O)O)c1c(CC)cccc1CN
InChIInChI=1S/C22H26N2O4/c1-3-13-7-5-9-15(11-23)17(13)19(21(25)26)20(22(27)28)18-14(4-2)8-6-10-16(18)12-24/h5-10H,3-4,11-12,23-24H2,1-2H3,(H,25,26)(H,27,28)/b20-19-
InChIKeyDXTXXSNJETZKBE-VXPUYCOJSA-N
MW382.46 g/mol
LogP2.81
Rot. Bonds8

About (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid

(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid (PubChem CID 174970107) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid
PubChem CID174970107
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid
SMILESCCc1cccc(CN)c1/C(C(=O)O)=C(/C(=O)O)c1c(CC)cccc1CN
InChIInChI=1S/C22H26N2O4/c1-3-13-7-5-9-15(11-23)17(13)19(21(25)26)20(22(27)28)18-14(4-2)8-6-10-16(18)12-24/h5-10H,3-4,11-12,23-24H2,1-2H3,(H,25,26)(H,27,28)/b20-19-
InChIKeyDXTXXSNJETZKBE-VXPUYCOJSA-N
XLogP2.81
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
1-(2,6-diethylphenyl)ethanone
CID 14939611
2-(aminomethyl)-3-ethylphenol
CID 21467751
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
2-ethyl-6-hydrazinylbenzoic acid
CID 130775048
carbonic acid;1,2-diethylbenzene
CID 89388803
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
CID 160931095
[4,5-bis(aminomethyl)-2-ethylphenyl]methanamine
CID 70657615
[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
CID 174819921
carbamic acid;2,3-diethylphenol;methanamine
CID 174684713

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid (CID 174970107) is (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid is CCc1cccc(CN)c1/C(C(=O)O)=C(/C(=O)O)c1c(CC)cccc1CN.
What is the InChIKey of (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid?
The InChIKey is DXTXXSNJETZKBE-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-13-7-5-9-15(11-23)17(13)19(21(25)26)20(22(27)28)18-14(4-2)8-6-10-16(18)12-24/h5-10H,3-4,11-12,23-24H2,1-2H3,(H,25,26)(H,27,28)/b20-19-.
What are the key properties of (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid?
(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid has a molecular weight of 382.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid is sourced from PubChem (CID 174970107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).