N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

C21H24Cl2N2O — CID 17054248

IUPACN-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCc1ccc(COc2ccccc2CNCc2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C21H22N2O.2ClH/c1-17-8-10-18(11-9-17)16-24-21-7-3-2-6-20(21)15-23-14-19-5-4-12-22-13-19;;/h2-13,23H,14-16H2,1H3;2*1H
InChIKeyIGDXGFOHGFXGCA-UHFFFAOYSA-N
MW391.34 g/mol
LogP5.10
Rot. Bonds7

About N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (PubChem CID 17054248) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
PubChem CID17054248
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC NameN-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCc1ccc(COc2ccccc2CNCc2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C21H22N2O.2ClH/c1-17-8-10-18(11-9-17)16-24-21-7-3-2-6-20(21)15-23-14-19-5-4-12-22-13-19;;/h2-13,23H,14-16H2,1H3;2*1H
InChIKeyIGDXGFOHGFXGCA-UHFFFAOYSA-N
XLogP5.10
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 4721935
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332421
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
N-[(2-butoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 39369723
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 53350927
1-(4-methoxyphenyl)-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 17054326
2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
CID 111421639
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
N-[(2-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 6462036

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The IUPAC name of N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (CID 17054248) is N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The canonical SMILES for N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is Cc1ccc(COc2ccccc2CNCc2cccnc2)cc1.Cl.Cl.
What is the InChIKey of N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The InChIKey is IGDXGFOHGFXGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O.2ClH/c1-17-8-10-18(11-9-17)16-24-21-7-3-2-6-20(21)15-23-14-19-5-4-12-22-13-19;;/h2-13,23H,14-16H2,1H3;2*1H.
What are the key properties of N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride has a molecular weight of 391.34 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is sourced from PubChem (CID 17054248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).