2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium

C16H30N2O+2 — CID 2299817

IUPAC2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
SMILESCc1ccc(C(C)(C)C)c(OCCC[NH2+]CC[NH3+])c1
InChIInChI=1S/C16H28N2O/c1-13-6-7-14(16(2,3)4)15(12-13)19-11-5-9-18-10-8-17/h6-7,12,18H,5,8-11,17H2,1-4H3/p+2
InChIKeyHNFXGDVXSGJABD-UHFFFAOYSA-P
MW266.43 g/mol
LogP0.87
Rot. Bonds7

About 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium

2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium (PubChem CID 2299817) has the molecular formula C16H30N2O+2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium.

Molecular Properties

Compound Name2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
PubChem CID2299817
Molecular FormulaC16H30N2O+2
Molecular Weight266.43 g/mol
Exact Mass266.23
IUPAC Name2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
SMILESCc1ccc(C(C)(C)C)c(OCCC[NH2+]CC[NH3+])c1
InChIInChI=1S/C16H28N2O/c1-13-6-7-14(16(2,3)4)15(12-13)19-11-5-9-18-10-8-17/h6-7,12,18H,5,8-11,17H2,1-4H3/p+2
InChIKeyHNFXGDVXSGJABD-UHFFFAOYSA-P
XLogP0.87
TPSA53.48 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 50.87
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

2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
CID 126571041
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium?
The IUPAC name of 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium (CID 2299817) is 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium.
What is the SMILES notation for 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium?
The canonical SMILES for 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium is Cc1ccc(C(C)(C)C)c(OCCC[NH2+]CC[NH3+])c1.
What is the InChIKey of 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium?
The InChIKey is HNFXGDVXSGJABD-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H28N2O/c1-13-6-7-14(16(2,3)4)15(12-13)19-11-5-9-18-10-8-17/h6-7,12,18H,5,8-11,17H2,1-4H3/p+2.
What are the key properties of 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium?
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium has a molecular weight of 266.43 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium is sourced from PubChem (CID 2299817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).