4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid

C14H21NO4 — CID 103253450

IUPAC4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
SMILESCCC(COC)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-12(10-18-2)15-8-9-19-13-6-4-11(5-7-13)14(16)17/h4-7,12,15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySVTAHBMNQUDANK-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds9

About 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid

4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid (PubChem CID 103253450) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
PubChem CID103253450
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
SMILESCCC(COC)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-3-12(10-18-2)15-8-9-19-13-6-4-11(5-7-13)14(16)17/h4-7,12,15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySVTAHBMNQUDANK-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

4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
N-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pentan-3-amine
CID 115667747
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid (CID 103253450) is 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid is CCC(COC)NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is SVTAHBMNQUDANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-12(10-18-2)15-8-9-19-13-6-4-11(5-7-13)14(16)17/h4-7,12,15H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid?
4-[2-(1-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 4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103253450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).