3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid

C15H21NO2 — CID 76996747

IUPAC3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-7-6-8-12(13)10-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyXTGUNEXMSQRKHF-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.41
Rot. Bonds5

About 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid

3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 76996747) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID76996747
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-7-6-8-12(13)10-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyXTGUNEXMSQRKHF-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.41
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

3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
CID 77000107
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid (CID 76996747) is 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid is CCC(C)(C)N(C)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is XTGUNEXMSQRKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-15(2,3)16(4)13-9-7-6-8-12(13)10-11-14(17)18/h6-11H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid?
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).