4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid

C15H21NO4 — CID 166305842

IUPAC4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid
SMILESCCOC1(CNCc2ccc(C(=O)O)cc2O)CCC1
InChIInChI=1S/C15H21NO4/c1-2-20-15(6-3-7-15)10-16-9-12-5-4-11(14(18)19)8-13(12)17/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyIJPCKEJYAPAVBU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds7

About 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid

4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid (PubChem CID 166305842) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid
PubChem CID166305842
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid
SMILESCCOC1(CNCc2ccc(C(=O)O)cc2O)CCC1
InChIInChI=1S/C15H21NO4/c1-2-20-15(6-3-7-15)10-16-9-12-5-4-11(14(18)19)8-13(12)17/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyIJPCKEJYAPAVBU-UHFFFAOYSA-N
XLogP2.14
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid (CID 166305842) is 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid is CCOC1(CNCc2ccc(C(=O)O)cc2O)CCC1.
What is the InChIKey of 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid?
The InChIKey is IJPCKEJYAPAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-15(6-3-7-15)10-16-9-12-5-4-11(14(18)19)8-13(12)17/h4-5,8,16-17H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid?
4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethoxycyclobutyl)methylamino]methyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 166305842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).