2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline

C15H22BrNO — CID 63506341

IUPAC2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline
SMILESCC1CCC(OCCNc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrNO/c1-12-6-8-13(9-7-12)18-11-10-17-15-5-3-2-4-14(15)16/h2-5,12-13,17H,6-11H2,1H3
InChIKeyBKCMMHCSFVMVAL-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.46
Rot. Bonds5

About 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline

2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline (PubChem CID 63506341) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline
PubChem CID63506341
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline
SMILESCC1CCC(OCCNc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrNO/c1-12-6-8-13(9-7-12)18-11-10-17-15-5-3-2-4-14(15)16/h2-5,12-13,17H,6-11H2,1H3
InChIKeyBKCMMHCSFVMVAL-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyclohexyloxyethyl)aniline
CID 55088144
2-bromo-N-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]aniline
CID 63506832
N-(2-bromophenyl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62575788
2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
CID 114540351
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
N-[2-(4,4-dimethylcyclohexyl)oxyethyl]-2-fluoroaniline
CID 114342567
2-bromo-N-(cyclobutylmethyl)aniline
CID 65457106
N-[2-(3,4-dimethylcyclohexyl)oxyethyl]aniline
CID 64739736
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
N-(2-cyclohexyloxyethyl)-2-ethylsulfonylaniline
CID 63826664
N-(furan-2-ylmethyl)-2-(4-methylcyclohexyl)oxyethanamine
CID 62566530
2-bromo-N-(2-cyclohexyloxyethyl)benzenesulfonamide
CID 61059255

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline (CID 63506341) is 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline is CC1CCC(OCCNc2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline?
The InChIKey is BKCMMHCSFVMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-12-6-8-13(9-7-12)18-11-10-17-15-5-3-2-4-14(15)16/h2-5,12-13,17H,6-11H2,1H3.
What are the key properties of 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline?
2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-methylcyclohexyl)oxyethyl]aniline is sourced from PubChem (CID 63506341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).