4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid

C18H27NO2 — CID 65056623

IUPAC4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CC(N(C)Cc2ccc(C(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C18H27NO2/c1-13-9-16(11-18(2,3)10-13)19(4)12-14-5-7-15(8-6-14)17(20)21/h5-8,13,16H,9-12H2,1-4H3,(H,20,21)
InChIKeyIQCFGYBIFKEVOQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.03
Rot. Bonds4

About 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid

4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 65056623) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
PubChem CID65056623
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CC(N(C)Cc2ccc(C(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C18H27NO2/c1-13-9-16(11-18(2,3)10-13)19(4)12-14-5-7-15(8-6-14)17(20)21/h5-8,13,16H,9-12H2,1-4H3,(H,20,21)
InChIKeyIQCFGYBIFKEVOQ-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid (CID 65056623) is 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid is CC1CC(N(C)Cc2ccc(C(=O)O)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is IQCFGYBIFKEVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-9-16(11-18(2,3)10-13)19(4)12-14-5-7-15(8-6-14)17(20)21/h5-8,13,16H,9-12H2,1-4H3,(H,20,21).
What are the key properties of 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid?
4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 65056623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).