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

C16H25BrN2O2 — CID 63070734

IUPACN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCCOC(C)C1
InChIInChI=1S/C16H25BrN2O2/c1-13-12-19(7-3-8-21-13)16-10-15(17)5-4-14(16)11-18-6-9-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyUFYWLGMZVOMVHF-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.80
Rot. Bonds6

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

N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63070734) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63070734
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC NameN-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCCOC(C)C1
InChIInChI=1S/C16H25BrN2O2/c1-13-12-19(7-3-8-21-13)16-10-15(17)5-4-14(16)11-18-6-9-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyUFYWLGMZVOMVHF-UHFFFAOYSA-N
XLogP2.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070733
2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 63071711
N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059908
2-[1-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798516
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072055
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
CID 82967944
[4-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]morpholin-2-yl]methanol
CID 114852870
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
5-bromo-2-[(2R)-2-methylmorpholin-4-yl]benzaldehyde
CID 89141403

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 63070734) is N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Br)cc1N1CCCOC(C)C1.
What is the InChIKey of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is UFYWLGMZVOMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-13-12-19(7-3-8-21-13)16-10-15(17)5-4-14(16)11-18-6-9-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 357.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyethanamine is sourced from PubChem (CID 63070734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).