4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol

C16H27NO3 — CID 79361822

IUPAC4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
SMILESCCCNCc1ccc(OC)c(OCCC(C)(C)O)c1
InChIInChI=1S/C16H27NO3/c1-5-9-17-12-13-6-7-14(19-4)15(11-13)20-10-8-16(2,3)18/h6-7,11,17-18H,5,8-10,12H2,1-4H3
InChIKeyYKGLMVXZHCMGSR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.73
Rot. Bonds9

About 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol

4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol (PubChem CID 79361822) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
PubChem CID79361822
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
SMILESCCCNCc1ccc(OC)c(OCCC(C)(C)O)c1
InChIInChI=1S/C16H27NO3/c1-5-9-17-12-13-6-7-14(19-4)15(11-13)20-10-8-16(2,3)18/h6-7,11,17-18H,5,8-10,12H2,1-4H3
InChIKeyYKGLMVXZHCMGSR-UHFFFAOYSA-N
XLogP2.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107695918
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136
4-[2-ethoxy-4-(methylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361669

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol (CID 79361822) is 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol is CCCNCc1ccc(OC)c(OCCC(C)(C)O)c1.
What is the InChIKey of 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
The InChIKey is YKGLMVXZHCMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-9-17-12-13-6-7-14(19-4)15(11-13)20-10-8-16(2,3)18/h6-7,11,17-18H,5,8-10,12H2,1-4H3.
What are the key properties of 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol?
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 79361822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).