2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride

C17H20ClNO3 — CID 163331581

IUPAC2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccccc1CNCCc1ccccc1
InChIInChI=1S/C17H19NO3.ClH/c19-17(20)13-21-16-9-5-4-8-15(16)12-18-11-10-14-6-2-1-3-7-14;/h1-9,18H,10-13H2,(H,19,20);1H
InChIKeyHUJXTXNQCAKFPA-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.90
Rot. Bonds8

About 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride

2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 163331581) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride
PubChem CID163331581
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccccc1CNCCc1ccccc1
InChIInChI=1S/C17H19NO3.ClH/c19-17(20)13-21-16-9-5-4-8-15(16)12-18-11-10-14-6-2-1-3-7-14;/h1-9,18H,10-13H2,(H,19,20);1H
InChIKeyHUJXTXNQCAKFPA-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;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

2-[2-[(2-hydroxyethylamino)methyl]phenoxy]acetic acid
CID 57411892
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
2-[2-[(2-methylpropylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide;hydrochloride
CID 2979035
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
2-(4-chlorophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208380
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
N-[(2-ethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;dihydrochloride
CID 171151385
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride (CID 163331581) is 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccccc1CNCCc1ccccc1.
What is the InChIKey of 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is HUJXTXNQCAKFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c19-17(20)13-21-16-9-5-4-8-15(16)12-18-11-10-14-6-2-1-3-7-14;/h1-9,18H,10-13H2,(H,19,20);1H.
What are the key properties of 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride?
2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 163331581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).