4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid

C18H27NO2 — CID 65054767

IUPAC4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(NC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-13(2)12-17(14-6-4-3-5-7-14)19-16-10-8-15(9-11-16)18(20)21/h3-7,13,15-17,19H,8-12H2,1-2H3,(H,20,21)
InChIKeyVHLXMQYGODYDEP-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.01
Rot. Bonds6

About 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid

4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 65054767) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
PubChem CID65054767
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(NC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-13(2)12-17(14-6-4-3-5-7-14)19-16-10-8-15(9-11-16)18(20)21/h3-7,13,15-17,19H,8-12H2,1-2H3,(H,20,21)
InChIKeyVHLXMQYGODYDEP-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-(3-methyl-1-phenylbutyl)cyclohexane-1,4-diamine
CID 62313676
4-[(2-methoxy-1-phenylethyl)amino]cyclohexane-1-carboxylic acid
CID 103466167
4-[(3-oxo-1-phenyl-3-propan-2-yloxypropyl)amino]cyclohexane-1-carboxylic acid
CID 122034366
4-[[3-methyl-1-(2-propoxyphenyl)butyl]amino]cyclohexane-1-carboxylic acid
CID 122031839
1-methyl-N-(3-methyl-1-phenylbutyl)piperidin-4-amine
CID 43216052
(2R)-N-cyclopropyl-2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-phenylacetamide
CID 8646021
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]ethanol
CID 103784113
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
4-(cyclopropylsulfamoyl)-N-[(1R)-3-methyl-1-phenylbutyl]benzamide
CID 27853449
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid (CID 65054767) is 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid is CC(C)CC(NC1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VHLXMQYGODYDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)12-17(14-6-4-3-5-7-14)19-16-10-8-15(9-11-16)18(20)21/h3-7,13,15-17,19H,8-12H2,1-2H3,(H,20,21).
What are the key properties of 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid?
4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).