2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol

C18H31NO2 — CID 64802218

IUPAC2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol
SMILESCc1ccc(OCCCCC(C)(N)CO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO2/c1-14-8-9-16(15(12-14)17(2,3)4)21-11-7-6-10-18(5,19)13-20/h8-9,12,20H,6-7,10-11,13,19H2,1-5H3
InChIKeyMLKOABOGUVMKIF-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.55
Rot. Bonds7

About 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol

2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol (PubChem CID 64802218) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol
PubChem CID64802218
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol
SMILESCc1ccc(OCCCCC(C)(N)CO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO2/c1-14-8-9-16(15(12-14)17(2,3)4)21-11-7-6-10-18(5,19)13-20/h8-9,12,20H,6-7,10-11,13,19H2,1-5H3
InChIKeyMLKOABOGUVMKIF-UHFFFAOYSA-N
XLogP3.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol?
The IUPAC name of 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol (CID 64802218) is 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol.
What is the SMILES notation for 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol?
The canonical SMILES for 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol is Cc1ccc(OCCCCC(C)(N)CO)c(C(C)(C)C)c1.
What is the InChIKey of 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol?
The InChIKey is MLKOABOGUVMKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-14-8-9-16(15(12-14)17(2,3)4)21-11-7-6-10-18(5,19)13-20/h8-9,12,20H,6-7,10-11,13,19H2,1-5H3.
What are the key properties of 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol?
2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-tert-butyl-4-methylphenoxy)-2-methylhexan-1-ol is sourced from PubChem (CID 64802218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).