1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol

C16H27NO3 — CID 63928760

IUPAC1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCCNCc1cc(C)c(OCC(O)COC)c(C)c1
InChIInChI=1S/C16H27NO3/c1-5-6-17-9-14-7-12(2)16(13(3)8-14)20-11-15(18)10-19-4/h7-8,15,17-18H,5-6,9-11H2,1-4H3
InChIKeyORXYHGHBNPMGKZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.19
Rot. Bonds9

About 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol

1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol (PubChem CID 63928760) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
PubChem CID63928760
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCCNCc1cc(C)c(OCC(O)COC)c(C)c1
InChIInChI=1S/C16H27NO3/c1-5-6-17-9-14-7-12(2)16(13(3)8-14)20-11-15(18)10-19-4/h7-8,15,17-18H,5-6,9-11H2,1-4H3
InChIKeyORXYHGHBNPMGKZ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
1-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63930228
1-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63928973
N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol (CID 63928760) is 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol is CCCNCc1cc(C)c(OCC(O)COC)c(C)c1.
What is the InChIKey of 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The InChIKey is ORXYHGHBNPMGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-6-17-9-14-7-12(2)16(13(3)8-14)20-11-15(18)10-19-4/h7-8,15,17-18H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 63928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).