4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid

C16H25NO2 — CID 167283540

IUPAC4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)CCC(C)C
InChIInChI=1S/C16H25NO2/c1-4-17(11-9-13(2)3)12-10-14-5-7-15(8-6-14)16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyMFOCALSEQFVOJS-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.30
Rot. Bonds8

About 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid

4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid (PubChem CID 167283540) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
PubChem CID167283540
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)CCC(C)C
InChIInChI=1S/C16H25NO2/c1-4-17(11-9-13(2)3)12-10-14-5-7-15(8-6-14)16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)
InChIKeyMFOCALSEQFVOJS-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-[ethyl(3-methylbutyl)amino]ethyl]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

4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
CID 166460992
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
4-(6-methylheptyl)benzoic acid
CID 70349425
ethane;4-propylbenzoic acid
CID 91047964
4-[2-carboxy-2-[carboxy(3-methylbutyl)amino]ethyl]benzoic acid
CID 22144161
4-[2-[ethyl(1,3-oxazol-2-ylmethyl)amino]ethyl]benzoic acid
CID 167283900
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
N-[2-(3-chlorophenyl)ethyl]-N-ethyl-3-methylbutan-1-amine
CID 156848929
4-(3-methoxybutyl)benzoic acid
CID 117111500

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid (CID 167283540) is 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid is CCN(CCc1ccc(C(=O)O)cc1)CCC(C)C.
What is the InChIKey of 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid?
The InChIKey is MFOCALSEQFVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-17(11-9-13(2)3)12-10-14-5-7-15(8-6-14)16(18)19/h5-8,13H,4,9-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid?
4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 167283540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).