1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol

C18H31NO2 — CID 66334434

IUPAC1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C18H31NO2/c1-7-10-19-12-18(6,20)13-21-16-11-14(2)8-9-15(16)17(3,4)5/h8-9,11,19-20H,7,10,12-13H2,1-6H3
InChIKeyKPKMKXJRPZHIOD-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.42
Rot. Bonds7

About 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol

1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 66334434) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID66334434
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C18H31NO2/c1-7-10-19-12-18(6,20)13-21-16-11-14(2)8-9-15(16)17(3,4)5/h8-9,11,19-20H,7,10,12-13H2,1-6H3
InChIKeyKPKMKXJRPZHIOD-UHFFFAOYSA-N
XLogP3.42
TPSA41.49 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 ≤ 53.42
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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Related Compounds

1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765
1-(2-chloro-4-fluorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335048
1-(2,4-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336681
1-(4-bromo-2,5-dichlorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 107657502
1-(2-tert-butylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66335927
3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
CID 79626216
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
2,2-dimethyl-N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 79626726

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol (CID 66334434) is 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is KPKMKXJRPZHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-7-10-19-12-18(6,20)13-21-16-11-14(2)8-9-15(16)17(3,4)5/h8-9,11,19-20H,7,10,12-13H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol?
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 66334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).