1-[3-(4-methoxybutoxy)phenyl]ethanamine

C13H21NO2 — CID 104646853

IUPAC1-[3-(4-methoxybutoxy)phenyl]ethanamine
SMILESCOCCCCOc1cccc(C(C)N)c1
InChIInChI=1S/C13H21NO2/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3
InChIKeyFCIBPGSLRBEPRT-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.51
Rot. Bonds7

About 1-[3-(4-methoxybutoxy)phenyl]ethanamine

1-[3-(4-methoxybutoxy)phenyl]ethanamine (PubChem CID 104646853) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[3-(4-methoxybutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(4-methoxybutoxy)phenyl]ethanamine
PubChem CID104646853
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[3-(4-methoxybutoxy)phenyl]ethanamine
SMILESCOCCCCOc1cccc(C(C)N)c1
InChIInChI=1S/C13H21NO2/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3
InChIKeyFCIBPGSLRBEPRT-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
1-[3-(1-aminoethyl)phenoxy]-3-methoxypropan-2-ol
CID 63930638
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxybutoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-(4-methoxybutoxy)phenyl]ethanamine (CID 104646853) is 1-[3-(4-methoxybutoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(4-methoxybutoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-(4-methoxybutoxy)phenyl]ethanamine is COCCCCOc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(4-methoxybutoxy)phenyl]ethanamine?
The InChIKey is FCIBPGSLRBEPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(14)12-6-5-7-13(10-12)16-9-4-3-8-15-2/h5-7,10-11H,3-4,8-9,14H2,1-2H3.
What are the key properties of 1-[3-(4-methoxybutoxy)phenyl]ethanamine?
1-[3-(4-methoxybutoxy)phenyl]ethanamine has a molecular weight of 223.32 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxybutoxy)phenyl]ethanamine is sourced from PubChem (CID 104646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).