1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride

C23H28Cl2N2O2 — CID 17054958

IUPAC1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
SMILESCCOc1cc(CNCc2cccnc2)ccc1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C23H26N2O2.2ClH/c1-3-26-23-13-20(14-25-16-21-5-4-12-24-15-21)10-11-22(23)27-17-19-8-6-18(2)7-9-19;;/h4-13,15,25H,3,14,16-17H2,1-2H3;2*1H
InChIKeyJHRLYTOBTFZZTJ-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.50
Rot. Bonds9

About 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride

1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride (PubChem CID 17054958) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride.

Molecular Properties

Compound Name1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
PubChem CID17054958
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
SMILESCCOc1cc(CNCc2cccnc2)ccc1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C23H26N2O2.2ClH/c1-3-26-23-13-20(14-25-16-21-5-4-12-24-15-21)10-11-22(23)27-17-19-8-6-18(2)7-9-19;;/h4-13,15,25H,3,14,16-17H2,1-2H3;2*1H
InChIKeyJHRLYTOBTFZZTJ-UHFFFAOYSA-N
XLogP5.50
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 17054248
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997353
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17055041
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66530812
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride?
The IUPAC name of 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride (CID 17054958) is 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride.
What is the SMILES notation for 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride?
The canonical SMILES for 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride is CCOc1cc(CNCc2cccnc2)ccc1OCc1ccc(C)cc1.Cl.Cl.
What is the InChIKey of 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride?
The InChIKey is JHRLYTOBTFZZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.2ClH/c1-3-26-23-13-20(14-25-16-21-5-4-12-24-15-21)10-11-22(23)27-17-19-8-6-18(2)7-9-19;;/h4-13,15,25H,3,14,16-17H2,1-2H3;2*1H.
What are the key properties of 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride?
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride is sourced from PubChem (CID 17054958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).