4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine

C21H29NO2 — CID 3055328

IUPAC4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCOc1ccccc1CCc1ccccc1OCCCCN(C)C
InChIInChI=1S/C21H29NO2/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3/h4-7,10-13H,8-9,14-17H2,1-3H3
InChIKeyVPTMVMRUXHXVOL-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.20
Rot. Bonds10

About 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine

4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine (PubChem CID 3055328) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
PubChem CID3055328
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCOc1ccccc1CCc1ccccc1OCCCCN(C)C
InChIInChI=1S/C21H29NO2/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3/h4-7,10-13H,8-9,14-17H2,1-3H3
InChIKeyVPTMVMRUXHXVOL-UHFFFAOYSA-N
XLogP4.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.20
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

N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
3-[2-(2-aminoethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 22683982
4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 20545010
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
3-[2-[2-(dimethylamino)ethoxy]phenyl]propan-1-amine
CID 170879208
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine (CID 3055328) is 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine is COc1ccccc1CCc1ccccc1OCCCCN(C)C.
What is the InChIKey of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The InChIKey is VPTMVMRUXHXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3/h4-7,10-13H,8-9,14-17H2,1-3H3.
What are the key properties of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 3055328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).