N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride

C23H27Cl3N2O2 — CID 17055804

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
SMILESCCOc1cc(CNC(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C23H25ClN2O2.2ClH/c1-3-27-22-13-18(14-25-17(2)20-7-5-4-6-8-20)9-11-21(22)28-16-19-10-12-23(24)26-15-19;;/h4-13,15,17,25H,3,14,16H2,1-2H3;2*1H
InChIKeyXZRGDBMUEOZLJR-UHFFFAOYSA-N
MW469.84 g/mol
LogP6.41
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride (PubChem CID 17055804) has the molecular formula C23H27Cl3N2O2 and a molecular weight of 469.84 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
PubChem CID17055804
Molecular FormulaC23H27Cl3N2O2
Molecular Weight469.84 g/mol
Exact Mass468.11
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
SMILESCCOc1cc(CNC(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C23H25ClN2O2.2ClH/c1-3-27-22-13-18(14-25-17(2)20-7-5-4-6-8-20)9-11-21(22)28-16-19-10-12-23(24)26-15-19;;/h4-13,15,17,25H,3,14,16H2,1-2H3;2*1H
InChIKeyXZRGDBMUEOZLJR-UHFFFAOYSA-N
XLogP6.41
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 7582626
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-phenylethanamine
CID 4722179
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
CID 17055896
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
CID 17055802
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;dihydrochloride
CID 17055858
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride (CID 17055804) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride is CCOc1cc(CNC(C)c2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride?
The InChIKey is XZRGDBMUEOZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2.2ClH/c1-3-27-22-13-18(14-25-17(2)20-7-5-4-6-8-20)9-11-21(22)28-16-19-10-12-23(24)26-15-19;;/h4-13,15,17,25H,3,14,16H2,1-2H3;2*1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride has a molecular weight of 469.84 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride is sourced from PubChem (CID 17055804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).