1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol

C15H25NO2 — CID 64813384

IUPAC1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
SMILESCc1ccc(C)c(OCCCC(C)(O)CN)c1C
InChIInChI=1S/C15H25NO2/c1-11-6-7-12(2)14(13(11)3)18-9-5-8-15(4,17)10-16/h6-7,17H,5,8-10,16H2,1-4H3
InChIKeyZDKPFNVRTWJJQY-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.48
Rot. Bonds6

About 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol

1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol (PubChem CID 64813384) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
PubChem CID64813384
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
SMILESCc1ccc(C)c(OCCCC(C)(O)CN)c1C
InChIInChI=1S/C15H25NO2/c1-11-6-7-12(2)14(13(11)3)18-9-5-8-15(4,17)10-16/h6-7,17H,5,8-10,16H2,1-4H3
InChIKeyZDKPFNVRTWJJQY-UHFFFAOYSA-N
XLogP2.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.48
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 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol?
The IUPAC name of 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol (CID 64813384) is 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol?
The canonical SMILES for 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol is Cc1ccc(C)c(OCCCC(C)(O)CN)c1C.
What is the InChIKey of 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol?
The InChIKey is ZDKPFNVRTWJJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11-6-7-12(2)14(13(11)3)18-9-5-8-15(4,17)10-16/h6-7,17H,5,8-10,16H2,1-4H3.
What are the key properties of 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol?
1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol has a molecular weight of 251.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol is sourced from PubChem (CID 64813384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).