2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride

C17H18Cl3NO3 — CID 17209910

IUPAC2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO3.ClH/c18-14-4-3-13(16(19)9-14)7-8-20-10-12-1-5-15(6-2-12)23-11-17(21)22;/h1-6,9,20H,7-8,10-11H2,(H,21,22);1H
InChIKeyGJDLHSATYZDXJM-UHFFFAOYSA-N
MW390.69 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride

2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 17209910) has the molecular formula C17H18Cl3NO3 and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
PubChem CID17209910
Molecular FormulaC17H18Cl3NO3
Molecular Weight390.69 g/mol
Exact Mass389.04
IUPAC Name2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO3.ClH/c18-14-4-3-13(16(19)9-14)7-8-20-10-12-1-5-15(6-2-12)23-11-17(21)22;/h1-6,9,20H,7-8,10-11H2,(H,21,22);1H
InChIKeyGJDLHSATYZDXJM-UHFFFAOYSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
N-[(4-bromophenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209550
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
2-[3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214038
2-(2,4-dichlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine
CID 115523434
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210398
2-[2-(2,4-dichlorophenyl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109005315
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
N-[2-(2,4-dichlorophenyl)ethyl]-3-phenoxypropan-1-amine
CID 60689892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride (CID 17209910) is 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is GJDLHSATYZDXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.ClH/c18-14-4-3-13(16(19)9-14)7-8-20-10-12-1-5-15(6-2-12)23-11-17(21)22;/h1-6,9,20H,7-8,10-11H2,(H,21,22);1H.
What are the key properties of 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride?
2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 390.69 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 17209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).