2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine

C16H26N2O2 — CID 63071711

IUPAC2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(N2CCCOC(C)C2)cc1
InChIInChI=1S/C16H26N2O2/c1-14-13-18(9-3-10-20-14)16-6-4-15(5-7-16)12-17-8-11-19-2/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyGDPBOHAMVUWIRV-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.04
Rot. Bonds6

About 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine

2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (PubChem CID 63071711) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
PubChem CID63071711
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(N2CCCOC(C)C2)cc1
InChIInChI=1S/C16H26N2O2/c1-14-13-18(9-3-10-20-14)16-6-4-15(5-7-16)12-17-8-11-19-2/h4-7,14,17H,3,8-13H2,1-2H3
InChIKeyGDPBOHAMVUWIRV-UHFFFAOYSA-N
XLogP2.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (CID 63071711) is 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is COCCNCc1ccc(N2CCCOC(C)C2)cc1.
What is the InChIKey of 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The InChIKey is GDPBOHAMVUWIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-14-13-18(9-3-10-20-14)16-6-4-15(5-7-16)12-17-8-11-19-2/h4-7,14,17H,3,8-13H2,1-2H3.
What are the key properties of 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63071711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).