3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid

C17H26N2O2 — CID 76936641

IUPAC3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
SMILESCCCN(CCN(C)C)c1ccc(C=CC(=O)O)c(C)c1
InChIInChI=1S/C17H26N2O2/c1-5-10-19(12-11-18(3)4)16-8-6-15(14(2)13-16)7-9-17(20)21/h6-9,13H,5,10-12H2,1-4H3,(H,20,21)
InChIKeyQOTFSRBCICLGQH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.87
Rot. Bonds8

About 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid

3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 76936641) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
PubChem CID76936641
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
SMILESCCCN(CCN(C)C)c1ccc(C=CC(=O)O)c(C)c1
InChIInChI=1S/C17H26N2O2/c1-5-10-19(12-11-18(3)4)16-8-6-15(14(2)13-16)7-9-17(20)21/h6-9,13H,5,10-12H2,1-4H3,(H,20,21)
InChIKeyQOTFSRBCICLGQH-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid (CID 76936641) is 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid is CCCN(CCN(C)C)c1ccc(C=CC(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is QOTFSRBCICLGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-10-19(12-11-18(3)4)16-8-6-15(14(2)13-16)7-9-17(20)21/h6-9,13H,5,10-12H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid?
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).