3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine

C23H33NO2 — CID 139784207

IUPAC3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCOc1ccc(OCCCN(C)C)c(CCc2ccccc2)c1
InChIInChI=1S/C23H33NO2/c1-4-5-17-25-22-14-15-23(26-18-9-16-24(2)3)21(19-22)13-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19H,4-5,9,12-13,16-18H2,1-3H3
InChIKeyQOAPFDBCMVDSOJ-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.98
Rot. Bonds12

About 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 139784207) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID139784207
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCOc1ccc(OCCCN(C)C)c(CCc2ccccc2)c1
InChIInChI=1S/C23H33NO2/c1-4-5-17-25-22-14-15-23(26-18-9-16-24(2)3)21(19-22)13-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19H,4-5,9,12-13,16-18H2,1-3H3
InChIKeyQOAPFDBCMVDSOJ-UHFFFAOYSA-N
XLogP4.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(methoxymethoxy)-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 139784170
N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
3-[2-(2-aminoethyl)-5-propoxyphenoxy]-N,N-dimethylpropan-1-amine
CID 114526282
N-[[2,4-bis(3-phenylpropoxy)phenyl]methyl]octan-1-amine
CID 54807874
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316

Frequently Asked Questions

What is the IUPAC name of 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine (CID 139784207) is 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine is CCCCOc1ccc(OCCCN(C)C)c(CCc2ccccc2)c1.
What is the InChIKey of 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is QOAPFDBCMVDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-17-25-22-14-15-23(26-18-9-16-24(2)3)21(19-22)13-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19H,4-5,9,12-13,16-18H2,1-3H3.
What are the key properties of 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 355.52 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butoxy-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 139784207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).