N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine

C17H29NO — CID 55196770

IUPACN-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
SMILESCc1ccc(C(C)(C)C)c(OCCNCC(C)C)c1
InChIInChI=1S/C17H29NO/c1-13(2)12-18-9-10-19-16-11-14(3)7-8-15(16)17(4,5)6/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyXDPPVBSXFXPYAR-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.92
Rot. Bonds6

About N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine

N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine (PubChem CID 55196770) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
PubChem CID55196770
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC NameN-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
SMILESCc1ccc(C(C)(C)C)c(OCCNCC(C)C)c1
InChIInChI=1S/C17H29NO/c1-13(2)12-18-9-10-19-16-11-14(3)7-8-15(16)17(4,5)6/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyXDPPVBSXFXPYAR-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
2-(2-tert-butyl-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 19165047
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butan-1-ol
CID 64811237
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923884
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-2-ethoxyethanamine
CID 62573018
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
1-tert-butyl-2-(2,2-dimethoxyethoxy)-4-methylbenzene
CID 66222531

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine (CID 55196770) is N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine is Cc1ccc(C(C)(C)C)c(OCCNCC(C)C)c1.
What is the InChIKey of N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The InChIKey is XDPPVBSXFXPYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13(2)12-18-9-10-19-16-11-14(3)7-8-15(16)17(4,5)6/h7-8,11,13,18H,9-10,12H2,1-6H3.
What are the key properties of N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine?
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 55196770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).