4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid

C21H33NO3 — CID 122031136

IUPAC4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1ccc(C(C)(C)CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H33NO3/c1-15(2)13-25-19-11-7-17(8-12-19)21(3,4)14-22-18-9-5-16(6-10-18)20(23)24/h7-8,11-12,15-16,18,22H,5-6,9-10,13-14H2,1-4H3,(H,23,24)
InChIKeyNZFSBLNVUWGNBS-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.23
Rot. Bonds8

About 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid

4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122031136) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122031136
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1ccc(C(C)(C)CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H33NO3/c1-15(2)13-25-19-11-7-17(8-12-19)21(3,4)14-22-18-9-5-16(6-10-18)20(23)24/h7-8,11-12,15-16,18,22H,5-6,9-10,13-14H2,1-4H3,(H,23,24)
InChIKeyNZFSBLNVUWGNBS-UHFFFAOYSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]cyclopropanamine
CID 62595732
2-(cyclopropylmethylamino)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]acetamide
CID 119778674
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 119320715
4-[[3-(4-tert-butylphenoxy)-2-hydroxypropyl]amino]-N-methylcyclohexane-1-carboxamide
CID 166238845
N-ethyl-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 62595361
(2S)-2-amino-3-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide
CID 86813594
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]-2-pyrrolidin-2-ylacetamide
CID 119778688
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 126770196
3-(hydroxymethyl)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 111444071
4-[(2-hydroxy-2,3-dimethylbutyl)amino]cyclohexane-1-carboxylic acid
CID 114494786
2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-ol
CID 95445371
3-amino-2-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide;hydrochloride
CID 120500609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid (CID 122031136) is 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid is CC(C)COc1ccc(C(C)(C)CNC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NZFSBLNVUWGNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15(2)13-25-19-11-7-17(8-12-19)21(3,4)14-22-18-9-5-16(6-10-18)20(23)24/h7-8,11-12,15-16,18,22H,5-6,9-10,13-14H2,1-4H3,(H,23,24).
What are the key properties of 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 347.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).