2-(2-bromo-1-methoxycyclohexyl)aniline

C13H18BrNO — CID 138376881

IUPAC2-(2-bromo-1-methoxycyclohexyl)aniline
SMILESCOC1(c2ccccc2N)CCCCC1Br
InChIInChI=1S/C13H18BrNO/c1-16-13(9-5-4-8-12(13)14)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9,15H2,1H3
InChIKeyBGXRHHHUHKDWRB-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.45
Rot. Bonds2

About 2-(2-bromo-1-methoxycyclohexyl)aniline

2-(2-bromo-1-methoxycyclohexyl)aniline (PubChem CID 138376881) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-(2-bromo-1-methoxycyclohexyl)aniline.

Molecular Properties

Compound Name2-(2-bromo-1-methoxycyclohexyl)aniline
PubChem CID138376881
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-(2-bromo-1-methoxycyclohexyl)aniline
SMILESCOC1(c2ccccc2N)CCCCC1Br
InChIInChI=1S/C13H18BrNO/c1-16-13(9-5-4-8-12(13)14)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9,15H2,1H3
InChIKeyBGXRHHHUHKDWRB-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1-methoxycyclohexyl)aniline?
The IUPAC name of 2-(2-bromo-1-methoxycyclohexyl)aniline (CID 138376881) is 2-(2-bromo-1-methoxycyclohexyl)aniline.
What is the SMILES notation for 2-(2-bromo-1-methoxycyclohexyl)aniline?
The canonical SMILES for 2-(2-bromo-1-methoxycyclohexyl)aniline is COC1(c2ccccc2N)CCCCC1Br.
What is the InChIKey of 2-(2-bromo-1-methoxycyclohexyl)aniline?
The InChIKey is BGXRHHHUHKDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-16-13(9-5-4-8-12(13)14)10-6-2-3-7-11(10)15/h2-3,6-7,12H,4-5,8-9,15H2,1H3.
What are the key properties of 2-(2-bromo-1-methoxycyclohexyl)aniline?
2-(2-bromo-1-methoxycyclohexyl)aniline has a molecular weight of 284.20 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1-methoxycyclohexyl)aniline is sourced from PubChem (CID 138376881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).