2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride

C13H22ClNO2 — CID 6460410

IUPAC2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccccc1CNC(CC)CO.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-3-12(10-15)14-9-11-7-5-6-8-13(11)16-4-2;/h5-8,12,14-15H,3-4,9-10H2,1-2H3;1H
InChIKeyBIRYHUKZXWBPKZ-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.37
Rot. Bonds7

About 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride

2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 6460410) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID6460410
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccccc1CNC(CC)CO.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-3-12(10-15)14-9-11-7-5-6-8-13(11)16-4-2;/h5-8,12,14-15H,3-4,9-10H2,1-2H3;1H
InChIKeyBIRYHUKZXWBPKZ-UHFFFAOYSA-N
XLogP2.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 6460410) is 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride is CCOc1ccccc1CNC(CC)CO.Cl.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is BIRYHUKZXWBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-3-12(10-15)14-9-11-7-5-6-8-13(11)16-4-2;/h5-8,12,14-15H,3-4,9-10H2,1-2H3;1H.
What are the key properties of 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 6460410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).