N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

C22H24Cl2N2O2 — CID 11948832

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIInChI=1S/C22H23ClN2O2.ClH/c1-26-21-13-18(14-24-12-11-17-5-3-2-4-6-17)7-9-20(21)27-16-19-8-10-22(23)25-15-19;/h2-10,13,15,24H,11-12,14,16H2,1H3;1H
InChIKeyFJAKINDZFFVNNB-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.08
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (PubChem CID 11948832) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
PubChem CID11948832
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIInChI=1S/C22H23ClN2O2.ClH/c1-26-21-13-18(14-24-12-11-17-5-3-2-4-6-17)7-9-20(21)27-16-19-8-10-22(23)25-15-19;/h2-10,13,15,24H,11-12,14,16H2,1H3;1H
InChIKeyFJAKINDZFFVNNB-UHFFFAOYSA-N
XLogP5.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (CID 11948832) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is COc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is FJAKINDZFFVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.ClH/c1-26-21-13-18(14-24-12-11-17-5-3-2-4-6-17)7-9-20(21)27-16-19-8-10-22(23)25-15-19;/h2-10,13,15,24H,11-12,14,16H2,1H3;1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 419.35 g/mol, XLogP of 5.08, 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-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 11948832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).