4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol

C14H23N2O2+ — CID 89444177

IUPAC4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol
SMILESC[N+]1(CCOc2cc(O)ccc2N)CCCCC1
InChIInChI=1S/C14H22N2O2/c1-16(7-3-2-4-8-16)9-10-18-14-11-12(17)5-6-13(14)15/h5-6,11H,2-4,7-10,15H2,1H3/p+1
InChIKeyFCVYOWOEBRNBQN-UHFFFAOYSA-O
MW251.35 g/mol
LogP1.98
Rot. Bonds4

About 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol

4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol (PubChem CID 89444177) has the molecular formula C14H23N2O2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol.

Molecular Properties

Compound Name4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol
PubChem CID89444177
Molecular FormulaC14H23N2O2+
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol
SMILESC[N+]1(CCOc2cc(O)ccc2N)CCCCC1
InChIInChI=1S/C14H22N2O2/c1-16(7-3-2-4-8-16)9-10-18-14-11-12(17)5-6-13(14)15/h5-6,11H,2-4,7-10,15H2,1H3/p+1
InChIKeyFCVYOWOEBRNBQN-UHFFFAOYSA-O
XLogP1.98
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenol
CID 89444334
4-amino-3-(2-fluoroethoxy)phenol
CID 154926712
4-amino-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]ethylamino]phenol
CID 89444394
4-amino-3-propan-2-yloxyphenol
CID 69025591
4-chlorobenzene-1,3-diol;2-[2-(2-methoxyethoxy)ethoxy]benzene-1,4-diamine
CID 159595440
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
4-N-(1-methylcyclohexyl)-2-propoxybenzene-1,4-diamine
CID 55231761
2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
CID 140675039
3-butoxy-4-fluorophenol
CID 174949463
4-methyl-2-propoxyaniline
CID 24698653
7-amino-8-methoxynaphthalen-2-ol
CID 115017708
4-chloro-2-(2-ethoxyethoxy)aniline
CID 62306206

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol?
The IUPAC name of 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol (CID 89444177) is 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol.
What is the SMILES notation for 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol?
The canonical SMILES for 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol is C[N+]1(CCOc2cc(O)ccc2N)CCCCC1.
What is the InChIKey of 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol?
The InChIKey is FCVYOWOEBRNBQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O2/c1-16(7-3-2-4-8-16)9-10-18-14-11-12(17)5-6-13(14)15/h5-6,11H,2-4,7-10,15H2,1H3/p+1.
What are the key properties of 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol?
4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol has a molecular weight of 251.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenol is sourced from PubChem (CID 89444177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).