3-[2-(2-methylpropylamino)ethoxy]benzoic acid

C13H19NO3 — CID 103231029

IUPAC3-[2-(2-methylpropylamino)ethoxy]benzoic acid
SMILESCC(C)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(2)9-14-6-7-17-12-5-3-4-11(8-12)13(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyYDSMHKWFDNWIGK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.01
Rot. Bonds7

About 3-[2-(2-methylpropylamino)ethoxy]benzoic acid

3-[2-(2-methylpropylamino)ethoxy]benzoic acid (PubChem CID 103231029) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[2-(2-methylpropylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropylamino)ethoxy]benzoic acid
PubChem CID103231029
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[2-(2-methylpropylamino)ethoxy]benzoic acid
SMILESCC(C)CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(2)9-14-6-7-17-12-5-3-4-11(8-12)13(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyYDSMHKWFDNWIGK-UHFFFAOYSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
CID 106435947
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578
3-[2-(2-ethylsulfanylpropanoylamino)ethoxy]benzoic acid
CID 118795726
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
CID 103243274
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-methylpropylamino)ethoxy]benzoic acid (CID 103231029) is 3-[2-(2-methylpropylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylpropylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-methylpropylamino)ethoxy]benzoic acid is CC(C)CNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methylpropylamino)ethoxy]benzoic acid?
The InChIKey is YDSMHKWFDNWIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)9-14-6-7-17-12-5-3-4-11(8-12)13(15)16/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylpropylamino)ethoxy]benzoic acid?
3-[2-(2-methylpropylamino)ethoxy]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103231029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).