(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid

C13H17NO3 — CID 103268488

IUPAC(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h3-7,14-15H,2,8-9H2,1H3,(H,16,17)/b11-7-
InChIKeyYRIIMYSCOXCFSI-XFFZJAGNSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds6

About (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid

(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid (PubChem CID 103268488) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
PubChem CID103268488
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
SMILESCC/C(=C/CNCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h3-7,14-15H,2,8-9H2,1H3,(H,16,17)/b11-7-
InChIKeyYRIIMYSCOXCFSI-XFFZJAGNSA-N
XLogP1.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethyl-4-[(6-methoxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 103250606
2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid
CID 103252118
(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
CID 103251583
(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
CID 66804491
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-2-methylpropanoic acid
CID 114331776
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
CID 106373645
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
2-[(4-hydroxyphenyl)methylamino]acetic acid;2-methylpropane
CID 163373715
4-[(nonadecylamino)methyl]phenol
CID 70039599
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
4-[[6-[(4-hydroxyphenyl)methylamino]hexylamino]methyl]phenol
CID 22756076

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid (CID 103268488) is (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid is CC/C(=C/CNCc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid?
The InChIKey is YRIIMYSCOXCFSI-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h3-7,14-15H,2,8-9H2,1H3,(H,16,17)/b11-7-.
What are the key properties of (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103268488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).