(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium

C13H22NO2+ — CID 6942638

IUPAC(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@H](C)[NH2+]Cc1ccc(OC)c(C)c1
InChIInChI=1S/C13H21NO2/c1-10-7-12(5-6-13(10)16-4)8-14-11(2)9-15-3/h5-7,11,14H,8-9H2,1-4H3/p+1/t11-/m0/s1
InChIKeyYTDQYAFWVQNSKP-NSHDSACASA-O
MW224.32 g/mol
LogP1.10
Rot. Bonds6

About (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium

(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium (PubChem CID 6942638) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium.

Molecular Properties

Compound Name(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
PubChem CID6942638
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@H](C)[NH2+]Cc1ccc(OC)c(C)c1
InChIInChI=1S/C13H21NO2/c1-10-7-12(5-6-13(10)16-4)8-14-11(2)9-15-3/h5-7,11,14H,8-9H2,1-4H3/p+1/t11-/m0/s1
InChIKeyYTDQYAFWVQNSKP-NSHDSACASA-O
XLogP1.10
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-3-phenylmethoxyphenyl)methyl-(1-methoxypropan-2-yl)azanium
CID 4745399
(4-methoxy-3-phenylmethoxyphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
CID 7324300
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
(3,5-dimethoxyphenyl)methyl-[(4-methoxy-3-methylphenyl)methyl]azanium
CID 3648788
N-(2-methoxyethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 64867078
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
3-(4-methoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 83818376
(2,3-dimethoxyphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
CID 6941908
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
4-(3,4-dimethylpent-4-enyl)-1-methoxy-2-methylbenzene
CID 143542362
1-(4-methoxy-3-methylphenyl)-N-methylpropan-2-amine;hydrobromide
CID 21150467
N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium?
The IUPAC name of (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium (CID 6942638) is (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium.
What is the SMILES notation for (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium?
The canonical SMILES for (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium is COC[C@H](C)[NH2+]Cc1ccc(OC)c(C)c1.
What is the InChIKey of (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium?
The InChIKey is YTDQYAFWVQNSKP-NSHDSACASA-O. The full InChI is InChI=1S/C13H21NO2/c1-10-7-12(5-6-13(10)16-4)8-14-11(2)9-15-3/h5-7,11,14H,8-9H2,1-4H3/p+1/t11-/m0/s1.
What are the key properties of (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium?
(4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium has a molecular weight of 224.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium is sourced from PubChem (CID 6942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).