(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol

C13H17NO6 — CID 68717826

IUPAC(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
SMILESCNCC(O)c1cccc(O)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO2.C4H4O4/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-3(6)1-2-4(7)8/h2-5,9-12H,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOAAZEJPGZJABFG-BTJKTKAUSA-N
MW283.28 g/mol
LogP0.36
Rot. Bonds5

About (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol

(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol (PubChem CID 68717826) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
PubChem CID68717826
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
SMILESCNCC(O)c1cccc(O)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO2.C4H4O4/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-3(6)1-2-4(7)8/h2-5,9-12H,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOAAZEJPGZJABFG-BTJKTKAUSA-N
XLogP0.36
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
3-[(1R)-1-hydroxy-2-(trideuterio(113C)methylamino)ethyl]phenol
CID 76973806
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
2-(3-hydroxyphenyl)-3-(methylamino)propanoic acid
CID 117243248
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
3-[(1R)-1-deuterio-1-hydroxy-2-(methylamino)ethyl]phenol
CID 59348047
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]tetradecanamide
CID 71458404
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
2-(methylamino)-1-(3-nitrosophenyl)ethanol
CID 143634279
[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethyl] acetate
CID 171394362
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol?
The IUPAC name of (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol (CID 68717826) is (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol is CNCC(O)c1cccc(O)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol?
The InChIKey is OAAZEJPGZJABFG-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H13NO2.C4H4O4/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-3(6)1-2-4(7)8/h2-5,9-12H,6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol?
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol has a molecular weight of 283.28 g/mol, XLogP of 0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol is sourced from PubChem (CID 68717826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).