4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 115221901

IUPAC4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(5-3-11)15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,18,19)
InChIKeyPLYLBDGWJZXHLA-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.78
Rot. Bonds4

About 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid

4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115221901) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115221901
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(5-3-11)15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,18,19)
InChIKeyPLYLBDGWJZXHLA-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid (CID 115221901) is 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid is CN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PLYLBDGWJZXHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(5-3-11)15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid?
4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115221901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).