[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium

C16H20NO2+ — CID 7183177

IUPAC[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium
SMILESCOc1ccc([C@@H]([NH3+])c2ccc(C)cc2)cc1OC
InChIInChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)16(17)13-8-9-14(18-2)15(10-13)19-3/h4-10,16H,17H2,1-3H3/p+1/t16-/m0/s1
InChIKeyBNXPRGZUEODGLP-INIZCTEOSA-O
MW258.34 g/mol
LogP2.34
Rot. Bonds4

About [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium

[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium (PubChem CID 7183177) has the molecular formula C16H20NO2+ and a molecular weight of 258.34 g/mol. Its IUPAC name is [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium
PubChem CID7183177
Molecular FormulaC16H20NO2+
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium
SMILESCOc1ccc([C@@H]([NH3+])c2ccc(C)cc2)cc1OC
InChIInChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)16(17)13-8-9-14(18-2)15(10-13)19-3/h4-10,16H,17H2,1-3H3/p+1/t16-/m0/s1
InChIKeyBNXPRGZUEODGLP-INIZCTEOSA-O
XLogP2.34
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dimethoxy-4-[1-(4-methylphenyl)ethyl]benzene
CID 57200665
[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]azanium chloride
CID 23004771
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium
CID 23378141
1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 65378384
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
3,4-dimethoxy-N-(4-methylphenyl)-N-propan-2-ylaniline
CID 177401389
[(R)-(3,4-dimethoxyphenyl)-phosphonatomethyl]azanium
CID 2363891
CID 175002505
CID 175002505

Frequently Asked Questions

What is the IUPAC name of [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium?
The IUPAC name of [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium (CID 7183177) is [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium?
The canonical SMILES for [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium is COc1ccc([C@@H]([NH3+])c2ccc(C)cc2)cc1OC.
What is the InChIKey of [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium?
The InChIKey is BNXPRGZUEODGLP-INIZCTEOSA-O. The full InChI is InChI=1S/C16H19NO2/c1-11-4-6-12(7-5-11)16(17)13-8-9-14(18-2)15(10-13)19-3/h4-10,16H,17H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium?
[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium has a molecular weight of 258.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 7183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).