1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine

C15H23BrN2O — CID 62974132

IUPAC1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCOC(C)C2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11-10-18(7-4-8-19-11)15-6-5-13(9-14(15)16)12(2)17-3/h5-6,9,11-12,17H,4,7-8,10H2,1-3H3
InChIKeyPODYFKJKHCJOQH-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.34
Rot. Bonds3

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

1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine (PubChem CID 62974132) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
PubChem CID62974132
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCOC(C)C2)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11-10-18(7-4-8-19-11)15-6-5-13(9-14(15)16)12(2)17-3/h5-6,9,11-12,17H,4,7-8,10H2,1-3H3
InChIKeyPODYFKJKHCJOQH-UHFFFAOYSA-N
XLogP3.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.34
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-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine (CID 62974132) is 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCCOC(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine?
The InChIKey is PODYFKJKHCJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-10-18(7-4-8-19-11)15-6-5-13(9-14(15)16)12(2)17-3/h5-6,9,11-12,17H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine?
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine has a molecular weight of 327.27 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 62974132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).