3-bromo-N-(1-cyclohexylethyl)-4-methylaniline

C15H22BrN — CID 55192209

IUPAC3-bromo-N-(1-cyclohexylethyl)-4-methylaniline
SMILESCc1ccc(NC(C)C2CCCCC2)cc1Br
InChIInChI=1S/C15H22BrN/c1-11-8-9-14(10-15(11)16)17-12(2)13-6-4-3-5-7-13/h8-10,12-13,17H,3-7H2,1-2H3
InChIKeyGXKBWTUJHNSEKU-UHFFFAOYSA-N
MW296.25 g/mol
LogP5.14
Rot. Bonds3

About 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline

3-bromo-N-(1-cyclohexylethyl)-4-methylaniline (PubChem CID 55192209) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(1-cyclohexylethyl)-4-methylaniline
PubChem CID55192209
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name3-bromo-N-(1-cyclohexylethyl)-4-methylaniline
SMILESCc1ccc(NC(C)C2CCCCC2)cc1Br
InChIInChI=1S/C15H22BrN/c1-11-8-9-14(10-15(11)16)17-12(2)13-6-4-3-5-7-13/h8-10,12-13,17H,3-7H2,1-2H3
InChIKeyGXKBWTUJHNSEKU-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.25
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline (CID 55192209) is 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline is Cc1ccc(NC(C)C2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline?
The InChIKey is GXKBWTUJHNSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-11-8-9-14(10-15(11)16)17-12(2)13-6-4-3-5-7-13/h8-10,12-13,17H,3-7H2,1-2H3.
What are the key properties of 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline?
3-bromo-N-(1-cyclohexylethyl)-4-methylaniline has a molecular weight of 296.25 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyclohexylethyl)-4-methylaniline is sourced from PubChem (CID 55192209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).