3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid

C17H26N2O2 — CID 76912664

IUPAC3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CCN(C)C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H26N2O2/c1-14(2)13-19(12-11-18(3)4)16-8-6-5-7-15(16)9-10-17(20)21/h5-10,14H,11-13H2,1-4H3,(H,20,21)
InChIKeyJIIGFJCAHLWSIU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.81
Rot. Bonds8

About 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid

3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76912664) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
PubChem CID76912664
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CCN(C)C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H26N2O2/c1-14(2)13-19(12-11-18(3)4)16-8-6-5-7-15(16)9-10-17(20)21/h5-10,14H,11-13H2,1-4H3,(H,20,21)
InChIKeyJIIGFJCAHLWSIU-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid (CID 76912664) is 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid is CC(C)CN(CCN(C)C)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JIIGFJCAHLWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)13-19(12-11-18(3)4)16-8-6-5-7-15(16)9-10-17(20)21/h5-10,14H,11-13H2,1-4H3,(H,20,21).
What are the key properties of 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).