4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride

C12H20ClNO2 — CID 115602892

IUPAC4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
SMILESCCOc1ccc(O)c(CNC(C)C)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-4-15-11-5-6-12(14)10(7-11)8-13-9(2)3;/h5-7,9,13-14H,4,8H2,1-3H3;1H
InChIKeyJRMLQCBVNGNJQN-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.71
Rot. Bonds5

About 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride

4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride (PubChem CID 115602892) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
PubChem CID115602892
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
SMILESCCOc1ccc(O)c(CNC(C)C)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-4-15-11-5-6-12(14)10(7-11)8-13-9(2)3;/h5-7,9,13-14H,4,8H2,1-3H3;1H
InChIKeyJRMLQCBVNGNJQN-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-2-(methylaminomethyl)phenol;hydrochloride
CID 115616005
4-ethoxy-2-(propylaminomethyl)phenol;hydrochloride
CID 115602867
4-ethoxy-2-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]phenol
CID 111118422
4-ethoxy-2-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol
CID 111467860
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
2-[(4-ethoxy-2-methylanilino)methyl]-4-methoxyphenol
CID 60935381
2-(1-aminoethyl)-4-ethoxyphenol
CID 19748523
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
5-ethoxy-2-(1-hydroxyethyl)phenol
CID 152793520

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride (CID 115602892) is 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride is CCOc1ccc(O)c(CNC(C)C)c1.Cl.
What is the InChIKey of 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
The InChIKey is JRMLQCBVNGNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-4-15-11-5-6-12(14)10(7-11)8-13-9(2)3;/h5-7,9,13-14H,4,8H2,1-3H3;1H.
What are the key properties of 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride?
4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 115602892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).