2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine

C14H23NO2 — CID 104648854

IUPAC2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
SMILESCOCCCCOc1c(C)cccc1CCN
InChIInChI=1S/C14H23NO2/c1-12-6-5-7-13(8-9-15)14(12)17-11-4-3-10-16-2/h5-7H,3-4,8-11,15H2,1-2H3
InChIKeySKKHUVQLEWMVMQ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine

2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine (PubChem CID 104648854) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
PubChem CID104648854
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
SMILESCOCCCCOc1c(C)cccc1CCN
InChIInChI=1S/C14H23NO2/c1-12-6-5-7-13(8-9-15)14(12)17-11-4-3-10-16-2/h5-7H,3-4,8-11,15H2,1-2H3
InChIKeySKKHUVQLEWMVMQ-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.30
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

2-[2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]ethanamine
CID 103181898
[2-(3-methoxypropoxy)-3-methylphenyl]methanamine
CID 112607496
2-[3-methoxy-2-(4-methoxybutoxy)phenyl]ethanamine
CID 104648792
5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
CID 112614744
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
2-[3-methoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935375
2-[3-ethoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935377
2-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 112614778
2-[3-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 112614730
2-[2-[(6-methoxy-2-pyridinyl)methoxy]-3-methylphenyl]ethanamine
CID 115957600
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine?
The IUPAC name of 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine (CID 104648854) is 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine is COCCCCOc1c(C)cccc1CCN.
What is the InChIKey of 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine?
The InChIKey is SKKHUVQLEWMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-12-6-5-7-13(8-9-15)14(12)17-11-4-3-10-16-2/h5-7H,3-4,8-11,15H2,1-2H3.
What are the key properties of 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine?
2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine has a molecular weight of 237.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine is sourced from PubChem (CID 104648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).