N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine

C17H27NO2 — CID 79364943

IUPACN-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1cccc(C)c1C
InChIInChI=1S/C17H27NO2/c1-13-6-4-8-16(14(13)2)17-15(7-5-10-20-17)12-18-9-11-19-3/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3
InChIKeyZMHGGHRSKPKARI-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.01
Rot. Bonds6

About N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine

N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 79364943) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine
PubChem CID79364943
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCOC1c1cccc(C)c1C
InChIInChI=1S/C17H27NO2/c1-13-6-4-8-16(14(13)2)17-15(7-5-10-20-17)12-18-9-11-19-3/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3
InChIKeyZMHGGHRSKPKARI-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine (CID 79364943) is N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCOC1c1cccc(C)c1C.
What is the InChIKey of N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is ZMHGGHRSKPKARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-6-4-8-16(14(13)2)17-15(7-5-10-20-17)12-18-9-11-19-3/h4,6,8,15,17-18H,5,7,9-12H2,1-3H3.
What are the key properties of N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine?
N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dimethylphenyl)oxan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79364943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).