(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid

C16H23NO2 — CID 115237198

IUPAC(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
SMILESCc1cc(C)c(C)c(CN(C)C/C=C/C(=O)O)c1C
InChIInChI=1S/C16H23NO2/c1-11-9-12(2)14(4)15(13(11)3)10-17(5)8-6-7-16(18)19/h6-7,9H,8,10H2,1-5H3,(H,18,19)/b7-6+
InChIKeyWLHRLBQAVPWPKJ-VOTSOKGWSA-N
MW261.37 g/mol
LogP2.99
Rot. Bonds5

About (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid

(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid (PubChem CID 115237198) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
PubChem CID115237198
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
SMILESCc1cc(C)c(C)c(CN(C)C/C=C/C(=O)O)c1C
InChIInChI=1S/C16H23NO2/c1-11-9-12(2)14(4)15(13(11)3)10-17(5)8-6-7-16(18)19/h6-7,9H,8,10H2,1-5H3,(H,18,19)/b7-6+
InChIKeyWLHRLBQAVPWPKJ-VOTSOKGWSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
2-methyl-1-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propan-2-ol
CID 115137003
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
4-[methyl(propyl)amino]but-2-enoic acid
CID 76941132

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid (CID 115237198) is (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid is Cc1cc(C)c(C)c(CN(C)C/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid?
The InChIKey is WLHRLBQAVPWPKJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-12(2)14(4)15(13(11)3)10-17(5)8-6-7-16(18)19/h6-7,9H,8,10H2,1-5H3,(H,18,19)/b7-6+.
What are the key properties of (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid?
(E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 115237198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).