dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium

C21H30NO+ — CID 87258781

IUPACdimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
SMILESCC(C)CC(c1ccccc1)[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C21H30NO/c1-18(2)17-21(19-11-7-5-8-12-19)22(3,4)15-16-23-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/q+1
InChIKeyNGAYGKBJAYFCBK-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.93
Rot. Bonds8

About dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium

dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium (PubChem CID 87258781) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
PubChem CID87258781
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Namedimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
SMILESCC(C)CC(c1ccccc1)[N+](C)(C)CCOc1ccccc1
InChIInChI=1S/C21H30NO/c1-18(2)17-21(19-11-7-5-8-12-19)22(3,4)15-16-23-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/q+1
InChIKeyNGAYGKBJAYFCBK-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.93
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

dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
CID 87605369
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
N,5-dimethyl-1-phenoxyhexan-3-amine
CID 60799426
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
[4-(chloromethyl)-6-methylheptoxy]benzene
CID 66033410
N-tert-butyl-4-methyl-2-(2-phenoxyethyl)pentan-1-amine
CID 62530501
(2-hydroxy-3-methoxypropyl)-dimethyl-(2-phenoxyethyl)azanium
CID 155656966
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
N-ethyl-6-methyl-1-phenoxyheptan-4-amine
CID 78918808
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium?
The IUPAC name of dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium (CID 87258781) is dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium.
What is the SMILES notation for dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium?
The canonical SMILES for dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium is CC(C)CC(c1ccccc1)[N+](C)(C)CCOc1ccccc1.
What is the InChIKey of dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium?
The InChIKey is NGAYGKBJAYFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO/c1-18(2)17-21(19-11-7-5-8-12-19)22(3,4)15-16-23-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3/q+1.
What are the key properties of dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium?
dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium has a molecular weight of 312.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium is sourced from PubChem (CID 87258781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).