benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium

C16H20NO+ — CID 91381608

IUPACbenzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)c1cccc(CO)c1
InChIInChI=1S/C16H20NO/c1-17(2,12-14-7-4-3-5-8-14)16-10-6-9-15(11-16)13-18/h3-11,18H,12-13H2,1-2H3/q+1
InChIKeyLTYXPRSOFHILRF-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.95
Rot. Bonds4

About benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium

benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium (PubChem CID 91381608) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium
PubChem CID91381608
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Namebenzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)c1cccc(CO)c1
InChIInChI=1S/C16H20NO/c1-17(2,12-14-7-4-3-5-8-14)16-10-6-9-15(11-16)13-18/h3-11,18H,12-13H2,1-2H3/q+1
InChIKeyLTYXPRSOFHILRF-UHFFFAOYSA-N
XLogP2.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
methanol;phenylmethanol
CID 19822462
[4-[dimethyl-[(4-phenylphenyl)methyl]azaniumyl]phenyl]-dimethyl-[(4-phenylphenyl)methyl]azanium
CID 154623453
benzyl-dimethyl-phenylazanium;N-methylbenzenesulfonamide
CID 158280151
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
phenylmethanol;zirconium
CID 18688174
phenylmethanol;tungsten
CID 166544439
phenylmethanol;hydrate
CID 68812705
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
CID 87882196
CID 87882196
sodium;methanolate;phenylmethanol
CID 70637518
ethanol;phenylmethanol;zirconium
CID 150575485

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium?
The IUPAC name of benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium (CID 91381608) is benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium is C[N+](C)(Cc1ccccc1)c1cccc(CO)c1.
What is the InChIKey of benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium?
The InChIKey is LTYXPRSOFHILRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO/c1-17(2,12-14-7-4-3-5-8-14)16-10-6-9-15(11-16)13-18/h3-11,18H,12-13H2,1-2H3/q+1.
What are the key properties of benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium?
benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium has a molecular weight of 242.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(hydroxymethyl)phenyl]-dimethylazanium is sourced from PubChem (CID 91381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).