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

C17H32N2O+2 — CID 2299424

IUPAC2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
SMILESCc1cc(C(C)(C)C)ccc1OCCCC[NH2+]CC[NH3+]
InChIInChI=1S/C17H30N2O/c1-14-13-15(17(2,3)4)7-8-16(14)20-12-6-5-10-19-11-9-18/h7-8,13,19H,5-6,9-12,18H2,1-4H3/p+2
InChIKeyOHABFNBGVCDIAS-UHFFFAOYSA-P
MW280.46 g/mol
LogP1.26
Rot. Bonds8

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

2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium (PubChem CID 2299424) has the molecular formula C17H32N2O+2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium.

Molecular Properties

Compound Name2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
PubChem CID2299424
Molecular FormulaC17H32N2O+2
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
SMILESCc1cc(C(C)(C)C)ccc1OCCCC[NH2+]CC[NH3+]
InChIInChI=1S/C17H30N2O/c1-14-13-15(17(2,3)4)7-8-16(14)20-12-6-5-10-19-11-9-18/h7-8,13,19H,5-6,9-12,18H2,1-4H3/p+2
InChIKeyOHABFNBGVCDIAS-UHFFFAOYSA-P
XLogP1.26
TPSA53.48 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
CID 2299817
6-(4-tert-butyl-2-methylphenoxy)-N-methylhexan-2-amine
CID 63500535
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium?
The IUPAC name of 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium (CID 2299424) is 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium.
What is the SMILES notation for 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium?
The canonical SMILES for 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium is Cc1cc(C(C)(C)C)ccc1OCCCC[NH2+]CC[NH3+].
What is the InChIKey of 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium?
The InChIKey is OHABFNBGVCDIAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H30N2O/c1-14-13-15(17(2,3)4)7-8-16(14)20-12-6-5-10-19-11-9-18/h7-8,13,19H,5-6,9-12,18H2,1-4H3/p+2.
What are the key properties of 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium?
2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium has a molecular weight of 280.46 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium is sourced from PubChem (CID 2299424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).