5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride

C21H23Cl2N3 — CID 44532066

IUPAC5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride
SMILESCc1cc(-c2cccc(CNCCc3ccc(Cl)cc3)c2)cnc1N.Cl
InChIInChI=1S/C21H22ClN3.ClH/c1-15-11-19(14-25-21(15)23)18-4-2-3-17(12-18)13-24-10-9-16-5-7-20(22)8-6-16;/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,25);1H
InChIKeyQIEBPXZEULVKAD-UHFFFAOYSA-N
MW388.34 g/mol
LogP5.05
Rot. Bonds6

About 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride

5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride (PubChem CID 44532066) has the molecular formula C21H23Cl2N3 and a molecular weight of 388.34 g/mol. Its IUPAC name is 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride
PubChem CID44532066
Molecular FormulaC21H23Cl2N3
Molecular Weight388.34 g/mol
Exact Mass387.13
IUPAC Name5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride
SMILESCc1cc(-c2cccc(CNCCc3ccc(Cl)cc3)c2)cnc1N.Cl
InChIInChI=1S/C21H22ClN3.ClH/c1-15-11-19(14-25-21(15)23)18-4-2-3-17(12-18)13-24-10-9-16-5-7-20(22)8-6-16;/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,25);1H
InChIKeyQIEBPXZEULVKAD-UHFFFAOYSA-N
XLogP5.05
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride?
The IUPAC name of 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride (CID 44532066) is 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride.
What is the SMILES notation for 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride?
The canonical SMILES for 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride is Cc1cc(-c2cccc(CNCCc3ccc(Cl)cc3)c2)cnc1N.Cl.
What is the InChIKey of 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride?
The InChIKey is QIEBPXZEULVKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3.ClH/c1-15-11-19(14-25-21(15)23)18-4-2-3-17(12-18)13-24-10-9-16-5-7-20(22)8-6-16;/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,25);1H.
What are the key properties of 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride?
5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride has a molecular weight of 388.34 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]-3-methylpyridin-2-amine;hydrochloride is sourced from PubChem (CID 44532066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).