2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol

C17H29NO2 — CID 66335780

IUPAC2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H29NO2/c1-6-9-18-11-17(5,19)12-20-15-7-8-16(13(2)3)14(4)10-15/h7-8,10,13,18-19H,6,9,11-12H2,1-5H3
InChIKeyCPGCBFWXZHHFJE-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.25
Rot. Bonds8

About 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol

2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol (PubChem CID 66335780) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
PubChem CID66335780
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H29NO2/c1-6-9-18-11-17(5,19)12-20-15-7-8-16(13(2)3)14(4)10-15/h7-8,10,13,18-19H,6,9,11-12H2,1-5H3
InChIKeyCPGCBFWXZHHFJE-UHFFFAOYSA-N
XLogP3.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.25
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-(ethylamino)-2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 66335781
1-(4-bromo-3-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 83133948
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
5-(3-methyl-4-propan-2-ylphenoxy)-N-propylpentan-1-amine
CID 63498576
1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335329
1-(3-methyl-4-propan-2-ylphenoxy)-N-propylbutan-2-amine
CID 63475949
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66334434
1-(4-chloro-3,5-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336408

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol (CID 66335780) is 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is CPGCBFWXZHHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-9-18-11-17(5,19)12-20-15-7-8-16(13(2)3)14(4)10-15/h7-8,10,13,18-19H,6,9,11-12H2,1-5H3.
What are the key properties of 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol?
2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 66335780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).