benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium

C21H22ClN2O2+ — CID 7581676

IUPACbenzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]Cc2ccccc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C21H21ClN2O2/c1-25-20-11-17(13-23-12-16-5-3-2-4-6-16)7-9-19(20)26-15-18-8-10-21(22)24-14-18/h2-11,14,23H,12-13,15H2,1H3/p+1
InChIKeyZTDKAMQXSGUXEC-UHFFFAOYSA-O
MW369.87 g/mol
LogP3.59
Rot. Bonds8

About benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium

benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium (PubChem CID 7581676) has the molecular formula C21H22ClN2O2+ and a molecular weight of 369.87 g/mol. Its IUPAC name is benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
PubChem CID7581676
Molecular FormulaC21H22ClN2O2+
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Namebenzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]Cc2ccccc2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C21H21ClN2O2/c1-25-20-11-17(13-23-12-16-5-3-2-4-6-16)7-9-19(20)26-15-18-8-10-21(22)24-14-18/h2-11,14,23H,12-13,15H2,1H3/p+1
InChIKeyZTDKAMQXSGUXEC-UHFFFAOYSA-O
XLogP3.59
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-ethylazanium
CID 7597481
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium dichloride
CID 44665781
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
CID 44665971
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-cyclohexylazanium
CID 7600659
(1R)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 7582626
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(pyridin-4-ylmethyl)azanium
CID 7228193
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 7247646
(3-ethoxy-4-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8635968
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The IUPAC name of benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium (CID 7581676) is benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium.
What is the SMILES notation for benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The canonical SMILES for benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium is COc1cc(C[NH2+]Cc2ccccc2)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The InChIKey is ZTDKAMQXSGUXEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O2/c1-25-20-11-17(13-23-12-16-5-3-2-4-6-16)7-9-19(20)26-15-18-8-10-21(22)24-14-18/h2-11,14,23H,12-13,15H2,1H3/p+1.
What are the key properties of benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium?
benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium has a molecular weight of 369.87 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]azanium is sourced from PubChem (CID 7581676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).