1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine

C14H21FN2O — CID 62974161

IUPAC1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCCOC(C)C2)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-11-10-17(6-3-7-18-11)14-5-4-12(9-16-2)8-13(14)15/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyYCNDAZWNMVYMOA-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.16
Rot. Bonds3

About 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine (PubChem CID 62974161) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
PubChem CID62974161
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCCOC(C)C2)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-11-10-17(6-3-7-18-11)14-5-4-12(9-16-2)8-13(14)15/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyYCNDAZWNMVYMOA-UHFFFAOYSA-N
XLogP2.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine (CID 62974161) is 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine is CNCc1ccc(N2CCCOC(C)C2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is YCNDAZWNMVYMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11-10-17(6-3-7-18-11)14-5-4-12(9-16-2)8-13(14)15/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 252.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 62974161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).