aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane

C28H44N2O5 — CID 144603465

IUPACaniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane
SMILESCC.CC(C)(/C=C\CCOc1ccc(N)cc1)C(C)(C)C(=O)OCC(O)CO.Nc1ccccc1
InChIInChI=1S/C20H31NO5.C6H7N.C2H6/c1-19(2,20(3,4)18(24)26-14-16(23)13-22)11-5-6-12-25-17-9-7-15(21)8-10-17;7-6-4-2-1-3-5-6;1-2/h5,7-11,16,22-23H,6,12-14,21H2,1-4H3;1-5H,7H2;1-2H3/b11-5-;;
InChIKeyBTIULZKZPWSTTR-PHTSJKJYSA-N
MW488.67 g/mol
LogP4.84
Rot. Bonds10

About aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane

aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane (PubChem CID 144603465) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane.

Molecular Properties

Compound Nameaniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane
PubChem CID144603465
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Nameaniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane
SMILESCC.CC(C)(/C=C\CCOc1ccc(N)cc1)C(C)(C)C(=O)OCC(O)CO.Nc1ccccc1
InChIInChI=1S/C20H31NO5.C6H7N.C2H6/c1-19(2,20(3,4)18(24)26-14-16(23)13-22)11-5-6-12-25-17-9-7-15(21)8-10-17;7-6-4-2-1-3-5-6;1-2/h5,7-11,16,22-23H,6,12-14,21H2,1-4H3;1-5H,7H2;1-2H3/b11-5-;;
InChIKeyBTIULZKZPWSTTR-PHTSJKJYSA-N
XLogP4.84
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 1,3-bis(p-aminophenoxy)-
CID 212849
Neopentyl Glycol Bis(4-aminophenyl) Ether
CID 14121182
Butyraldehyde, 4-(p-aminophenoxy)-, diethyl acetal
CID 3063469
2,2-Dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid
CID 56641381
1-(4-Aminophenoxy)-3-ethoxypropan-2-ol
CID 10774857
3-(p-Aminophenoxy)-2-hydroxypropyl ether
CID 20380707
1,2-Bis(o-aminophenoxy)ethane tetraacetic acid
CID 68531873
4,4'-((3,6,9,12-Tetraoxatetradecane-1,14-diyl)bis(oxy))dianiline
CID 86203859
10-(4-(Phenyldiazenyl)phenoxy)decyl-3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 138454652
2-[4-[(4-Fluorophenyl)diazenyl]phenoxy]ethyl 2,2-dimethylbutanoate
CID 59853185
(2S)-2-[4-(4-amino-2-fluorophenoxy)phenoxy]propanoic acid
CID 89228026
2-(4-Aminophenoxy)butanoic acid
CID 235546

Frequently Asked Questions

What is the IUPAC name of aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane?
The IUPAC name of aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane (CID 144603465) is aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane.
What is the SMILES notation for aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane?
The canonical SMILES for aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane is CC.CC(C)(/C=C\CCOc1ccc(N)cc1)C(C)(C)C(=O)OCC(O)CO.Nc1ccccc1.
What is the InChIKey of aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane?
The InChIKey is BTIULZKZPWSTTR-PHTSJKJYSA-N. The full InChI is InChI=1S/C20H31NO5.C6H7N.C2H6/c1-19(2,20(3,4)18(24)26-14-16(23)13-22)11-5-6-12-25-17-9-7-15(21)8-10-17;7-6-4-2-1-3-5-6;1-2/h5,7-11,16,22-23H,6,12-14,21H2,1-4H3;1-5H,7H2;1-2H3/b11-5-;;.
What are the key properties of aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane?
aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane has a molecular weight of 488.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane is sourced from PubChem (CID 144603465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).