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

C16H24BrNO — CID 114342544

IUPAC3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
SMILESCC1(C)CCC(OCCNc2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-16(2)8-6-15(7-9-16)19-11-10-18-14-5-3-4-13(17)12-14/h3-5,12,15,18H,6-11H2,1-2H3
InChIKeyARJDMLGLUBDKTQ-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.85
Rot. Bonds5

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

3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline (PubChem CID 114342544) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
PubChem CID114342544
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
SMILESCC1(C)CCC(OCCNc2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-16(2)8-6-15(7-9-16)19-11-10-18-14-5-3-4-13(17)12-14/h3-5,12,15,18H,6-11H2,1-2H3
InChIKeyARJDMLGLUBDKTQ-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.85
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

N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
CID 114342570
3-bromo-N-[2-(oxan-4-yloxy)ethyl]aniline
CID 62583480
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[2-(4,4-dimethylcyclohexyl)oxyethyl]-2-fluoroaniline
CID 114342567
3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline
CID 55093412
3-N-(2-cyclohexyloxyethyl)benzene-1,3-diamine
CID 63826208
4-N-(2-cyclopentyloxyethyl)-2-methylbenzene-1,4-diamine
CID 63826013
3-bromo-N-octylaniline
CID 43129310
3-bromo-N-[2-(2-ethoxyphenoxy)ethyl]aniline
CID 62573032
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133
N-(3-bromophenyl)-N'-methyl-N'-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63504280
3-bromo-N-[2-(2-bromo-4-fluorophenoxy)ethyl]aniline
CID 63505886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline (CID 114342544) is 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline is CC1(C)CCC(OCCNc2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The InChIKey is ARJDMLGLUBDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-16(2)8-6-15(7-9-16)19-11-10-18-14-5-3-4-13(17)12-14/h3-5,12,15,18H,6-11H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline has a molecular weight of 326.28 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline is sourced from PubChem (CID 114342544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).