4-(diethylamino)-2-(3-methylbutyl)benzoic acid

C16H25NO2 — CID 18401314

IUPAC4-(diethylamino)-2-(3-methylbutyl)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(CCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-5-17(6-2)14-9-10-15(16(18)19)13(11-14)8-7-12(3)4/h9-12H,5-8H2,1-4H3,(H,18,19)
InChIKeyMNJMPGUFJJIGJA-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.82
Rot. Bonds7

About 4-(diethylamino)-2-(3-methylbutyl)benzoic acid

4-(diethylamino)-2-(3-methylbutyl)benzoic acid (PubChem CID 18401314) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(diethylamino)-2-(3-methylbutyl)benzoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-(3-methylbutyl)benzoic acid
PubChem CID18401314
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(diethylamino)-2-(3-methylbutyl)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(CCC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-5-17(6-2)14-9-10-15(16(18)19)13(11-14)8-7-12(3)4/h9-12H,5-8H2,1-4H3,(H,18,19)
InChIKeyMNJMPGUFJJIGJA-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(diethylamino)-2-(3-methylbutyl)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

calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
CID 174681315
2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
5-(diethylamino)-2-formylbenzoic acid
CID 20568014
2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
CID 107282175
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
CID 67893360
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid
CID 87877367

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-(3-methylbutyl)benzoic acid?
The IUPAC name of 4-(diethylamino)-2-(3-methylbutyl)benzoic acid (CID 18401314) is 4-(diethylamino)-2-(3-methylbutyl)benzoic acid.
What is the SMILES notation for 4-(diethylamino)-2-(3-methylbutyl)benzoic acid?
The canonical SMILES for 4-(diethylamino)-2-(3-methylbutyl)benzoic acid is CCN(CC)c1ccc(C(=O)O)c(CCC(C)C)c1.
What is the InChIKey of 4-(diethylamino)-2-(3-methylbutyl)benzoic acid?
The InChIKey is MNJMPGUFJJIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-17(6-2)14-9-10-15(16(18)19)13(11-14)8-7-12(3)4/h9-12H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-(diethylamino)-2-(3-methylbutyl)benzoic acid?
4-(diethylamino)-2-(3-methylbutyl)benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-(3-methylbutyl)benzoic acid is sourced from PubChem (CID 18401314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).