5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol

C18H31NO2 — CID 106810447

IUPAC5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCOc1ccc(C)cc1C
InChIInChI=1S/C18H31NO2/c1-5-11-19-18(6-2,14-20)10-7-12-21-17-9-8-15(3)13-16(17)4/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3
InChIKeyQHDRWCMMKINJPH-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.60
Rot. Bonds10

About 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol

5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol (PubChem CID 106810447) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol.

Molecular Properties

Compound Name5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol
PubChem CID106810447
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol
SMILESCCCNC(CC)(CO)CCCOc1ccc(C)cc1C
InChIInChI=1S/C18H31NO2/c1-5-11-19-18(6-2,14-20)10-7-12-21-17-9-8-15(3)13-16(17)4/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3
InChIKeyQHDRWCMMKINJPH-UHFFFAOYSA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.60
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

Bisoprolol
CID 2405
Alprenolol
CID 2119
Metoprolol
CID 4171
Penbutolol
CID 37464
Berlafenone
CID 65691
Alprenolol, (S)-
CID 204665
Isoxsuprine
CID 11779629
O-Demethylmetoprolol
CID 162181
2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-, (R)-
CID 203685
1-((1-Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol
CID 43216
alpha-Hydroxymetoprolol
CID 114962
1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2840793

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol?
The IUPAC name of 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol (CID 106810447) is 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol.
What is the SMILES notation for 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol?
The canonical SMILES for 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol is CCCNC(CC)(CO)CCCOc1ccc(C)cc1C.
What is the InChIKey of 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol?
The InChIKey is QHDRWCMMKINJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-11-19-18(6-2,14-20)10-7-12-21-17-9-8-15(3)13-16(17)4/h8-9,13,19-20H,5-7,10-12,14H2,1-4H3.
What are the key properties of 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol?
5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol is sourced from PubChem (CID 106810447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).