[2-(3-methoxypropoxy)-3-methylphenyl]methanamine

C12H19NO2 — CID 112607496

IUPAC[2-(3-methoxypropoxy)-3-methylphenyl]methanamine
SMILESCOCCCOc1c(C)cccc1CN
InChIInChI=1S/C12H19NO2/c1-10-5-3-6-11(9-13)12(10)15-8-4-7-14-2/h3,5-6H,4,7-9,13H2,1-2H3
InChIKeyNYUJNLRFGIHWHX-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.87
Rot. Bonds6

About [2-(3-methoxypropoxy)-3-methylphenyl]methanamine

[2-(3-methoxypropoxy)-3-methylphenyl]methanamine (PubChem CID 112607496) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is [2-(3-methoxypropoxy)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[2-(3-methoxypropoxy)-3-methylphenyl]methanamine
PubChem CID112607496
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name[2-(3-methoxypropoxy)-3-methylphenyl]methanamine
SMILESCOCCCOc1c(C)cccc1CN
InChIInChI=1S/C12H19NO2/c1-10-5-3-6-11(9-13)12(10)15-8-4-7-14-2/h3,5-6H,4,7-9,13H2,1-2H3
InChIKeyNYUJNLRFGIHWHX-UHFFFAOYSA-N
XLogP1.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.87
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-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 104648854
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
2-[2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]ethanamine
CID 103181898
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
[3-methyl-2-(2-phenylethoxy)phenyl]methanamine
CID 112607242
[3-methyl-2-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 107105932
N-[[2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112610263
[2-(2-tert-butylsulfonylethoxy)-3-methylphenyl]methanamine
CID 106722438
1-[2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]propan-2-amine
CID 103411586
[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
(3-methyl-2-phosphanyloxyphenyl)methanamine
CID 143384001
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropoxy)-3-methylphenyl]methanamine?
The IUPAC name of [2-(3-methoxypropoxy)-3-methylphenyl]methanamine (CID 112607496) is [2-(3-methoxypropoxy)-3-methylphenyl]methanamine.
What is the SMILES notation for [2-(3-methoxypropoxy)-3-methylphenyl]methanamine?
The canonical SMILES for [2-(3-methoxypropoxy)-3-methylphenyl]methanamine is COCCCOc1c(C)cccc1CN.
What is the InChIKey of [2-(3-methoxypropoxy)-3-methylphenyl]methanamine?
The InChIKey is NYUJNLRFGIHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10-5-3-6-11(9-13)12(10)15-8-4-7-14-2/h3,5-6H,4,7-9,13H2,1-2H3.
What are the key properties of [2-(3-methoxypropoxy)-3-methylphenyl]methanamine?
[2-(3-methoxypropoxy)-3-methylphenyl]methanamine has a molecular weight of 209.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropoxy)-3-methylphenyl]methanamine is sourced from PubChem (CID 112607496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).