3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline

C15H22BrNO — CID 64746287

IUPAC3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(OCc2c(N)cccc2Br)CC1C
InChIInChI=1S/C15H22BrNO/c1-10-6-7-12(8-11(10)2)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3
InChIKeyQRLJIBAVKWZCRI-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.37
Rot. Bonds3

About 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline

3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline (PubChem CID 64746287) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
PubChem CID64746287
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CCC(OCc2c(N)cccc2Br)CC1C
InChIInChI=1S/C15H22BrNO/c1-10-6-7-12(8-11(10)2)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3
InChIKeyQRLJIBAVKWZCRI-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2-(methoxymethyl)aniline
CID 43349731
3-Bromo-2-(methoxymethyl)aniline
CID 43349731
5-Bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline
CID 146422430
5-Bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline
CID 146422416
5-Bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline
CID 146422430
2-[4-[2-(2-Bromo-5-fluorophenyl)ethynyl]oxan-2-yl]-4-fluoro-3-methylaniline
CID 166780342
3-Bromo-2-(1-ethoxyethenyl)-5-fluoroaniline
CID 169795498
2-(1-Methoxy-2-bromo1-cyclohexyl)aniline
CID 138376881
3-Bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 43349814
3-Bromo-2-(2,2,2-trifluoroethoxymethyl)aniline
CID 43349730
3-Bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 43349814
3-Bromo-2-[(2-fluorophenyl)methoxymethyl]aniline
CID 63932633

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline (CID 64746287) is 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline is CC1CCC(OCc2c(N)cccc2Br)CC1C.
What is the InChIKey of 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
The InChIKey is QRLJIBAVKWZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10-6-7-12(8-11(10)2)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3.
What are the key properties of 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline?
3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 64746287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).