2-[3-(ethylamino)propylamino]-5-methylbenzoic acid

C13H20N2O2 — CID 55082979

IUPAC2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
SMILESCCNCCCNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-3-14-7-4-8-15-12-6-5-10(2)9-11(12)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyMDHSRURHKMLRHY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.10
Rot. Bonds7

About 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid

2-[3-(ethylamino)propylamino]-5-methylbenzoic acid (PubChem CID 55082979) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
PubChem CID55082979
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
SMILESCCNCCCNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-3-14-7-4-8-15-12-6-5-10(2)9-11(12)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyMDHSRURHKMLRHY-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-5-methylbenzoic acid
CID 18802498
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 62514840
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528850
5-methyl-2-(2-pyridin-4-ylethylamino)benzoic acid
CID 62515343
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid (CID 55082979) is 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid is CCNCCCNc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid?
The InChIKey is MDHSRURHKMLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-14-7-4-8-15-12-6-5-10(2)9-11(12)13(16)17/h5-6,9,14-15H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid?
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)propylamino]-5-methylbenzoic acid is sourced from PubChem (CID 55082979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).