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

C21H33NO2 — CID 122030055

IUPAC4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(C(NC2CCC(C(=O)O)CC2)C(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-14(2)13-16-5-7-17(8-6-16)20(15(3)4)22-19-11-9-18(10-12-19)21(23)24/h5-8,14-15,18-20,22H,9-13H2,1-4H3,(H,23,24)
InChIKeySFURCNAGVIJEDB-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.82
Rot. Bonds7

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

4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122030055) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122030055
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(C(NC2CCC(C(=O)O)CC2)C(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-14(2)13-16-5-7-17(8-6-16)20(15(3)4)22-19-11-9-18(10-12-19)21(23)24/h5-8,14-15,18-20,22H,9-13H2,1-4H3,(H,23,24)
InChIKeySFURCNAGVIJEDB-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-methyl-1-(4-propylphenyl)propyl]amino]cyclohexane-1-carboxylic acid
CID 122031119
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120687281
2-(cyclopropylamino)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 112514525
4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
CID 65054767
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
N-[4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 55677698
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
N-cyclopropyl-2-[1-[4-(2-methylpropyl)phenyl]ethylamino]acetamide
CID 43398065
N-[1-(4-bromophenyl)-2-methylpropyl]cyclopropanamine
CID 83693837
1-[[2-methyl-1-(4-propylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000188
4-[1-(4-ethylsulfanylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031139

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid (CID 122030055) is 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid is CC(C)Cc1ccc(C(NC2CCC(C(=O)O)CC2)C(C)C)cc1.
What is the InChIKey of 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SFURCNAGVIJEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-14(2)13-16-5-7-17(8-6-16)20(15(3)4)22-19-11-9-18(10-12-19)21(23)24/h5-8,14-15,18-20,22H,9-13H2,1-4H3,(H,23,24).
What are the key properties of 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).