3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid

C14H21NO4 — CID 103254857

IUPAC3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
SMILESCOCCC(C)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-11(6-8-18-2)15-7-9-19-13-5-3-4-12(10-13)14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyKVPCGMJPMBUAAM-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds9

About 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid

3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid (PubChem CID 103254857) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
PubChem CID103254857
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
SMILESCOCCC(C)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-11(6-8-18-2)15-7-9-19-13-5-3-4-12(10-13)14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyKVPCGMJPMBUAAM-UHFFFAOYSA-N
XLogP1.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
CID 103251829
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578
3-[2-(2-ethylsulfanylpropanoylamino)ethoxy]benzoic acid
CID 118795726
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid (CID 103254857) is 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid is COCCC(C)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is KVPCGMJPMBUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-11(6-8-18-2)15-7-9-19-13-5-3-4-12(10-13)14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid?
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).