[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride

C16H27ClN2O — CID 166758463

IUPAC[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride
SMILESCC[N+](CC)(CC)C(C(N)=O)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C16H26N2O.ClH/c1-6-18(7-2,8-3)15(16(17)19)14-12(4)10-9-11-13(14)5;/h9-11,15H,6-8H2,1-5H3,(H-,17,19);1H
InChIKeyYPSPPUCNBRQTDN-UHFFFAOYSA-N
MW298.86 g/mol
LogP-0.29
Rot. Bonds6

About [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride

[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride (PubChem CID 166758463) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride.

Molecular Properties

Compound Name[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride
PubChem CID166758463
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride
SMILESCC[N+](CC)(CC)C(C(N)=O)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C16H26N2O.ClH/c1-6-18(7-2,8-3)15(16(17)19)14-12(4)10-9-11-13(14)5;/h9-11,15H,6-8H2,1-5H3,(H-,17,19);1H
InChIKeyYPSPPUCNBRQTDN-UHFFFAOYSA-N
XLogP-0.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 5-0.29
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

2-(2-ethyl-6-methylphenyl)-3,3-dimethylbutanamide
CID 86618512
2-(2-amino-3-methylphenyl)sulfanylbutanamide
CID 79146669
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
1-(2,6-dimethylphenyl)propan-1-amine
CID 55282920
2-bromo-6-chloro-6-(2,6-dimethylphenyl)hexanamide
CID 57370521
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
4-(2,6-dimethylphenyl)pentan-2-one
CID 21241886
2-(2-amino-3-methylphenyl)sulfanylpropanamide
CID 79147499
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride?
The IUPAC name of [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride (CID 166758463) is [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride.
What is the SMILES notation for [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride?
The canonical SMILES for [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride is CC[N+](CC)(CC)C(C(N)=O)c1c(C)cccc1C.[Cl-].
What is the InChIKey of [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride?
The InChIKey is YPSPPUCNBRQTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.ClH/c1-6-18(7-2,8-3)15(16(17)19)14-12(4)10-9-11-13(14)5;/h9-11,15H,6-8H2,1-5H3,(H-,17,19);1H.
What are the key properties of [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride?
[2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride has a molecular weight of 298.86 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(2,6-dimethylphenyl)-2-oxoethyl]-triethylazanium chloride is sourced from PubChem (CID 166758463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).