5-bromo-2-(1,4-oxazepan-4-yl)aniline

C11H15BrN2O — CID 62988135

IUPAC5-bromo-2-(1,4-oxazepan-4-yl)aniline
SMILESNc1cc(Br)ccc1N1CCCOCC1
InChIInChI=1S/C11H15BrN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyZXVQLUFAOBOYCF-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.26
Rot. Bonds1

About 5-bromo-2-(1,4-oxazepan-4-yl)aniline

5-bromo-2-(1,4-oxazepan-4-yl)aniline (PubChem CID 62988135) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 5-bromo-2-(1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1,4-oxazepan-4-yl)aniline
PubChem CID62988135
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name5-bromo-2-(1,4-oxazepan-4-yl)aniline
SMILESNc1cc(Br)ccc1N1CCCOCC1
InChIInChI=1S/C11H15BrN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyZXVQLUFAOBOYCF-UHFFFAOYSA-N
XLogP2.26
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
CID 62988486
5-methyl-2-morpholin-4-ylaniline
CID 18952141
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
1-(2-amino-4-bromophenyl)piperidin-4-ol
CID 24695126
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
CID 102713352
2-morpholin-4-yl-5-propan-2-ylaniline
CID 22752981
(4-bromo-2-morpholin-4-ylphenyl)methanamine
CID 43364908
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205
5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
CID 117013658

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-oxazepan-4-yl)aniline?
The IUPAC name of 5-bromo-2-(1,4-oxazepan-4-yl)aniline (CID 62988135) is 5-bromo-2-(1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 5-bromo-2-(1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 5-bromo-2-(1,4-oxazepan-4-yl)aniline is Nc1cc(Br)ccc1N1CCCOCC1.
What is the InChIKey of 5-bromo-2-(1,4-oxazepan-4-yl)aniline?
The InChIKey is ZXVQLUFAOBOYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c12-9-2-3-11(10(13)8-9)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2.
What are the key properties of 5-bromo-2-(1,4-oxazepan-4-yl)aniline?
5-bromo-2-(1,4-oxazepan-4-yl)aniline has a molecular weight of 271.16 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 62988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).