5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline

C13H19BrN2O — CID 102955590

IUPAC5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
SMILESCOC1CN(c2ccc(Br)cc2N)CCC1C
InChIInChI=1S/C13H19BrN2O/c1-9-5-6-16(8-13(9)17-2)12-4-3-10(14)7-11(12)15/h3-4,7,9,13H,5-6,8,15H2,1-2H3
InChIKeyXQWLSFLVCATNMY-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.89
Rot. Bonds2

About 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline

5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline (PubChem CID 102955590) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
PubChem CID102955590
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
SMILESCOC1CN(c2ccc(Br)cc2N)CCC1C
InChIInChI=1S/C13H19BrN2O/c1-9-5-6-16(8-13(9)17-2)12-4-3-10(14)7-11(12)15/h3-4,7,9,13H,5-6,8,15H2,1-2H3
InChIKeyXQWLSFLVCATNMY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

1-(2-amino-4-bromophenyl)-4-methylpiperidin-3-ol
CID 102955441
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
1-[5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958978
5-fluoro-4-methoxy-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955599
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
CID 102959008
1-(2-amino-4-bromophenyl)piperidin-4-ol
CID 24695126
2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)-5-methylaniline
CID 102955583
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
[2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanamine
CID 107532524
3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958445
1-(2-amino-4-bromophenyl)azetidin-3-ol
CID 131204313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline?
The IUPAC name of 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline (CID 102955590) is 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline is COC1CN(c2ccc(Br)cc2N)CCC1C.
What is the InChIKey of 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline?
The InChIKey is XQWLSFLVCATNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-5-6-16(8-13(9)17-2)12-4-3-10(14)7-11(12)15/h3-4,7,9,13H,5-6,8,15H2,1-2H3.
What are the key properties of 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline?
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline has a molecular weight of 299.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 102955590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).