3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline

C15H22BrNO — CID 43349781

IUPAC3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline
SMILESCCC1CCCCC1OCc1c(N)cccc1Br
InChIInChI=1S/C15H22BrNO/c1-2-11-6-3-4-9-15(11)18-10-12-13(16)7-5-8-14(12)17/h5,7-8,11,15H,2-4,6,9-10,17H2,1H3
InChIKeyKBRJKVGIMZHITR-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline

3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline (PubChem CID 43349781) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline
PubChem CID43349781
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline
SMILESCCC1CCCCC1OCc1c(N)cccc1Br
InChIInChI=1S/C15H22BrNO/c1-2-11-6-3-4-9-15(11)18-10-12-13(16)7-5-8-14(12)17/h5,7-8,11,15H,2-4,6,9-10,17H2,1H3
InChIKeyKBRJKVGIMZHITR-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline (CID 43349781) is 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline is CCC1CCCCC1OCc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline?
The InChIKey is KBRJKVGIMZHITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-11-6-3-4-9-15(11)18-10-12-13(16)7-5-8-14(12)17/h5,7-8,11,15H,2-4,6,9-10,17H2,1H3.
What are the key properties of 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline?
3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-ethylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 43349781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).