1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine

C13H19BrN2O — CID 62973068

IUPAC1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCCOCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-10(15)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-16/h3-4,9-10H,2,5-8,15H2,1H3
InChIKeyDKGUFSPMLJRSRE-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.70
Rot. Bonds2

About 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine

1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 62973068) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID62973068
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCCOCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-10(15)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-16/h3-4,9-10H,2,5-8,15H2,1H3
InChIKeyDKGUFSPMLJRSRE-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
CID 78992773
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 114410367
(1R)-1-[3-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393114

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine (CID 62973068) is 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCCOCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is DKGUFSPMLJRSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10(15)11-3-4-13(12(14)9-11)16-5-2-7-17-8-6-16/h3-4,9-10H,2,5-8,15H2,1H3.
What are the key properties of 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 299.21 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 62973068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).