N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine

C17H27BrN2O — CID 63070733

IUPACN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1N1CCCOC(C)C1
InChIInChI=1S/C17H27BrN2O/c1-13(2)10-19-11-15-5-6-16(18)9-17(15)20-7-4-8-21-14(3)12-20/h5-6,9,13-14,19H,4,7-8,10-12H2,1-3H3
InChIKeyLFYGBPHMTGOYKI-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.81
Rot. Bonds5

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

N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63070733) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63070733
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1N1CCCOC(C)C1
InChIInChI=1S/C17H27BrN2O/c1-13(2)10-19-11-15-5-6-16(18)9-17(15)20-7-4-8-21-14(3)12-20/h5-6,9,13-14,19H,4,7-8,10-12H2,1-3H3
InChIKeyLFYGBPHMTGOYKI-UHFFFAOYSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070734
N-[[4-bromo-2-(2-ethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63060934
1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
CID 82967944
N-[(4-bromo-2-thiomorpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 63058751
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63072054
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941089
2-methyl-N-[[2-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55134819
N-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63058724
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
CID 62974132
N-[[3-fluoro-2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105388788
2-methyl-N-[[5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62973579

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 63070733) is N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Br)cc1N1CCCOC(C)C1.
What is the InChIKey of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LFYGBPHMTGOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-13(2)10-19-11-15-5-6-16(18)9-17(15)20-7-4-8-21-14(3)12-20/h5-6,9,13-14,19H,4,7-8,10-12H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).