(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid

C15H19NO3 — CID 82742260

IUPAC(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N(C)C1CCOC1
InChIInChI=1S/C15H19NO3/c1-11-9-12(4-6-15(17)18)3-5-14(11)16(2)13-7-8-19-10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeyVEYCHYKKTQCCCB-GQCTYLIASA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds4

About (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 82742260) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
PubChem CID82742260
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N(C)C1CCOC1
InChIInChI=1S/C15H19NO3/c1-11-9-12(4-6-15(17)18)3-5-14(11)16(2)13-7-8-19-10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,18)/b6-4+
InChIKeyVEYCHYKKTQCCCB-GQCTYLIASA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2E)-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 14173852
(2E)-3-[4-(diethylamino)phenyl]acrylic acid
CID 15571461
2-[(N,4-dimethylanilino)methyl]-2H-furan-5-one
CID 57653160
2-[(2-ethenyl-N-methylanilino)methyl]-2H-furan-5-one
CID 57653167
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
(E)-2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoic acid
CID 18466682
(E)-2-fluoro-3-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)but-2-enoic acid
CID 18466755
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid
CID 18466776
(E)-3-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 29018599
6-Fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 54113909
6-fluoro-3-methyl-7-(1-propan-2-yl-3,4,5,6-tetrahydro-2H-1-benzazocin-8-yl)octa-2,4,6-trienoic acid
CID 54450895
(2E,4E,6Z)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 59901028

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid (CID 82742260) is (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1N(C)C1CCOC1.
What is the InChIKey of (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VEYCHYKKTQCCCB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-9-12(4-6-15(17)18)3-5-14(11)16(2)13-7-8-19-10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).