2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

C17H21Cl2NO3 — CID 2958913

IUPAC2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C17H20ClNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H
InChIKeyPUOIMISPAJQZQJ-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.43
Rot. Bonds8

About 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 2958913) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID2958913
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C17H20ClNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H
InChIKeyPUOIMISPAJQZQJ-UHFFFAOYSA-N
XLogP3.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155273
2-[(3,5-dichloro-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17196015
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214160
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (CID 2958913) is 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is COc1cc(CNCCO)cc(Cl)c1OCc1ccccc1.Cl.
What is the InChIKey of 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is PUOIMISPAJQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H.
What are the key properties of 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 358.27 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2958913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).