5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol

C18H31NO2 — CID 106810494

IUPAC5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCCC(CO)(CCCOc1ccc(C)c(C)c1)NC(C)C
InChIInChI=1S/C18H31NO2/c1-6-18(13-20,19-14(2)3)10-7-11-21-17-9-8-15(4)16(5)12-17/h8-9,12,14,19-20H,6-7,10-11,13H2,1-5H3
InChIKeyJRSPWUDVVZPUIR-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.60
Rot. Bonds9

About 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol

5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol (PubChem CID 106810494) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol.

Molecular Properties

Compound Name5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol
PubChem CID106810494
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCCC(CO)(CCCOc1ccc(C)c(C)c1)NC(C)C
InChIInChI=1S/C18H31NO2/c1-6-18(13-20,19-14(2)3)10-7-11-21-17-9-8-15(4)16(5)12-17/h8-9,12,14,19-20H,6-7,10-11,13H2,1-5H3
InChIKeyJRSPWUDVVZPUIR-UHFFFAOYSA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
5-(3,4-dimethylphenoxy)-2,2-diethylpentan-1-amine
CID 82138572
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-ethyl-5-heptoxy-2-(propan-2-ylamino)pentan-1-ol
CID 106810270
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-ethyl-5-(3-fluorophenoxy)-2-(propylamino)pentan-1-ol
CID 106810534
3-(3,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64558151
2-ethyl-2-(ethylamino)-5-(4-propylphenoxy)pentan-1-ol
CID 106810139
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
5-(2,4-dimethylphenoxy)-2-ethyl-2-(propylamino)pentan-1-ol
CID 106810447
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol?
The IUPAC name of 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol (CID 106810494) is 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol.
What is the SMILES notation for 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol?
The canonical SMILES for 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol is CCC(CO)(CCCOc1ccc(C)c(C)c1)NC(C)C.
What is the InChIKey of 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol?
The InChIKey is JRSPWUDVVZPUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-18(13-20,19-14(2)3)10-7-11-21-17-9-8-15(4)16(5)12-17/h8-9,12,14,19-20H,6-7,10-11,13H2,1-5H3.
What are the key properties of 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol?
5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentan-1-ol is sourced from PubChem (CID 106810494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).