2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid

C16H25NO4 — CID 82939762

IUPAC2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
SMILESCCOCCN(CCOCC)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-4-20-10-8-17(9-11-21-5-2)15-12-13(3)6-7-14(15)16(18)19/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,19)
InChIKeyAXCIEXKAHRDVDY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.57
Rot. Bonds10

About 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid

2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid (PubChem CID 82939762) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
PubChem CID82939762
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
SMILESCCOCCN(CCOCC)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-4-20-10-8-17(9-11-21-5-2)15-12-13(3)6-7-14(15)16(18)19/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,19)
InChIKeyAXCIEXKAHRDVDY-UHFFFAOYSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic 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

2-[bis(2-methoxyethyl)amino]-4-methylbenzoic acid
CID 62701013
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290
2-[2-methoxyethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 62701501
6-[bis(2-ethoxyethyl)amino]-2-methylpyridine-3-carboxylic acid
CID 82960320
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
CID 54593533
4-[2-ethoxyethyl(ethyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244374
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid (CID 82939762) is 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid is CCOCCN(CCOCC)c1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid?
The InChIKey is AXCIEXKAHRDVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-20-10-8-17(9-11-21-5-2)15-12-13(3)6-7-14(15)16(18)19/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid?
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 82939762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).