3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol

C18H31NO2 — CID 114491559

IUPAC3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
SMILESCCCNCc1cc(C)c(OCC(O)(CC)CC)c(C)c1
InChIInChI=1S/C18H31NO2/c1-6-9-19-12-16-10-14(4)17(15(5)11-16)21-13-18(20,7-2)8-3/h10-11,19-20H,6-9,12-13H2,1-5H3
InChIKeyIEYGUXKGEVYZGU-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.73
Rot. Bonds9

About 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol

3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol (PubChem CID 114491559) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
PubChem CID114491559
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
SMILESCCCNCc1cc(C)c(OCC(O)(CC)CC)c(C)c1
InChIInChI=1S/C18H31NO2/c1-6-9-19-12-16-10-14(4)17(15(5)11-16)21-13-18(20,7-2)8-3/h10-11,19-20H,6-9,12-13H2,1-5H3
InChIKeyIEYGUXKGEVYZGU-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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

N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114492299
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 60879502
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276756

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol (CID 114491559) is 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol is CCCNCc1cc(C)c(OCC(O)(CC)CC)c(C)c1.
What is the InChIKey of 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
The InChIKey is IEYGUXKGEVYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-9-19-12-16-10-14(4)17(15(5)11-16)21-13-18(20,7-2)8-3/h10-11,19-20H,6-9,12-13H2,1-5H3.
What are the key properties of 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol?
3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol has a molecular weight of 293.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114491559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).