(3-ethoxyphenyl)methyl-trimethylazanium

C12H20NO+ — CID 23274216

IUPAC(3-ethoxyphenyl)methyl-trimethylazanium
SMILESCCOc1cccc(C[N+](C)(C)C)c1
InChIInChI=1S/C12H20NO/c1-5-14-12-8-6-7-11(9-12)10-13(2,3)4/h6-9H,5,10H2,1-4H3/q+1
InChIKeyRMRROBAUGIGERE-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.29
Rot. Bonds4

About (3-ethoxyphenyl)methyl-trimethylazanium

(3-ethoxyphenyl)methyl-trimethylazanium (PubChem CID 23274216) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is (3-ethoxyphenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-ethoxyphenyl)methyl-trimethylazanium
PubChem CID23274216
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name(3-ethoxyphenyl)methyl-trimethylazanium
SMILESCCOc1cccc(C[N+](C)(C)C)c1
InChIInChI=1S/C12H20NO/c1-5-14-12-8-6-7-11(9-12)10-13(2,3)4/h6-9H,5,10H2,1-4H3/q+1
InChIKeyRMRROBAUGIGERE-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxyphenyl)methanethiol
CID 79885244
(2S)-4-(3-ethoxyphenyl)butan-2-amine
CID 94920485
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
N-ethoxy-1-(3-ethoxyphenyl)methanamine
CID 82709882
2-(3-ethoxyphenyl)ethanimidamide
CID 4114058
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
3-(3-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865322
(2R)-4-(3-ethoxyphenyl)butan-2-ol
CID 94920388
1-(3-ethoxyphenyl)-N-methylpropan-2-amine
CID 547093
3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide
CID 56824122

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)methyl-trimethylazanium?
The IUPAC name of (3-ethoxyphenyl)methyl-trimethylazanium (CID 23274216) is (3-ethoxyphenyl)methyl-trimethylazanium.
What is the SMILES notation for (3-ethoxyphenyl)methyl-trimethylazanium?
The canonical SMILES for (3-ethoxyphenyl)methyl-trimethylazanium is CCOc1cccc(C[N+](C)(C)C)c1.
What is the InChIKey of (3-ethoxyphenyl)methyl-trimethylazanium?
The InChIKey is RMRROBAUGIGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-5-14-12-8-6-7-11(9-12)10-13(2,3)4/h6-9H,5,10H2,1-4H3/q+1.
What are the key properties of (3-ethoxyphenyl)methyl-trimethylazanium?
(3-ethoxyphenyl)methyl-trimethylazanium has a molecular weight of 194.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)methyl-trimethylazanium is sourced from PubChem (CID 23274216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).