butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium

C17H30NO+ — CID 2580791

IUPACbutyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
SMILESCCCC[NH2+]CCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29NO/c1-6-7-10-18-11-12-19-16-9-8-15(13-14(16)2)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3/p+1
InChIKeyDPWBEDVXDMGFNI-UHFFFAOYSA-O
MW264.43 g/mol
LogP3.03
Rot. Bonds7

About butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium

butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium (PubChem CID 2580791) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Namebutyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
PubChem CID2580791
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Namebutyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
SMILESCCCC[NH2+]CCOc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29NO/c1-6-7-10-18-11-12-19-16-9-8-15(13-14(16)2)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3/p+1
InChIKeyDPWBEDVXDMGFNI-UHFFFAOYSA-O
XLogP3.03
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
CID 2299617
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
2-butoxy-N,N-dibutyl-5-tert-butylaniline
CID 71406023

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium?
The IUPAC name of butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium (CID 2580791) is butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium.
What is the SMILES notation for butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium?
The canonical SMILES for butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium is CCCC[NH2+]CCOc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium?
The InChIKey is DPWBEDVXDMGFNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29NO/c1-6-7-10-18-11-12-19-16-9-8-15(13-14(16)2)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3/p+1.
What are the key properties of butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium?
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium has a molecular weight of 264.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 2580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).