3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid

C17H25NO3 — CID 70665521

IUPAC3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
SMILESC=C(NC(C)(C)Cc1cccc(C(=O)O)c1)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(21-16(2,3)4)18-17(5,6)11-13-8-7-9-14(10-13)15(19)20/h7-10,18H,1,11H2,2-6H3,(H,19,20)
InChIKeyMEWZAHLYGJUNCS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.58
Rot. Bonds6

About 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid

3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid (PubChem CID 70665521) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
PubChem CID70665521
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
SMILESC=C(NC(C)(C)Cc1cccc(C(=O)O)c1)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(21-16(2,3)4)18-17(5,6)11-13-8-7-9-14(10-13)15(19)20/h7-10,18H,1,11H2,2-6H3,(H,19,20)
InChIKeyMEWZAHLYGJUNCS-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
CID 156541522
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
CID 139983282
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
3-ethylbenzoic acid;propane
CID 177324794
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid
CID 86593576
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
CID 67511805
tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid?
The IUPAC name of 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid (CID 70665521) is 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid?
The canonical SMILES for 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid is C=C(NC(C)(C)Cc1cccc(C(=O)O)c1)OC(C)(C)C.
What is the InChIKey of 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid?
The InChIKey is MEWZAHLYGJUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(21-16(2,3)4)18-17(5,6)11-13-8-7-9-14(10-13)15(19)20/h7-10,18H,1,11H2,2-6H3,(H,19,20).
What are the key properties of 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid?
3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid is sourced from PubChem (CID 70665521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).