(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium

C17H22NO3+ — CID 91929332

IUPAC(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO3/c1-12-5-7-14(8-6-12)18-11-13-9-15(19-2)17(21-4)16(10-13)20-3/h5-10,18H,11H2,1-4H3/p+1
InChIKeyWNPKGWVHMDSGQK-UHFFFAOYSA-O
MW288.37 g/mol
LogP2.42
Rot. Bonds6

About (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium

(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium (PubChem CID 91929332) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium
PubChem CID91929332
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO3/c1-12-5-7-14(8-6-12)18-11-13-9-15(19-2)17(21-4)16(10-13)20-3/h5-10,18H,11H2,1-4H3/p+1
InChIKeyWNPKGWVHMDSGQK-UHFFFAOYSA-O
XLogP2.42
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)acetaldehyde;1,2,3-trimethoxy-5-methylbenzene
CID 174802138
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
(4-methylphenyl)-(3,4,5-trimethoxyphenyl)diazene
CID 18739111
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
naphthalen-1-ylmethyl-[(3,4,5-trimethoxyphenyl)methyl]azanium
CID 7452688
(2,5-difluorophenyl)methyl-[(3,4,5-trimethoxyphenyl)methyl]azanium
CID 3490601
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 1115726
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium?
The IUPAC name of (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium (CID 91929332) is (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium.
What is the SMILES notation for (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium?
The canonical SMILES for (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium is COc1cc(C[NH2+]c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium?
The InChIKey is WNPKGWVHMDSGQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO3/c1-12-5-7-14(8-6-12)18-11-13-9-15(19-2)17(21-4)16(10-13)20-3/h5-10,18H,11H2,1-4H3/p+1.
What are the key properties of (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium?
(4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium has a molecular weight of 288.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium is sourced from PubChem (CID 91929332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).