4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid

C21H31NO2 — CID 122030435

IUPAC4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C2(CNC3CCC(C(=O)O)CC3)CCCCC2)c1
InChIInChI=1S/C21H31NO2/c1-16-6-5-7-18(14-16)21(12-3-2-4-13-21)15-22-19-10-8-17(9-11-19)20(23)24/h5-7,14,17,19,22H,2-4,8-13,15H2,1H3,(H,23,24)
InChIKeyUMWGZLWFOARXMG-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.43
Rot. Bonds5

About 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122030435) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID122030435
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C2(CNC3CCC(C(=O)O)CC3)CCCCC2)c1
InChIInChI=1S/C21H31NO2/c1-16-6-5-7-18(14-16)21(12-3-2-4-13-21)15-22-19-10-8-17(9-11-19)20(23)24/h5-7,14,17,19,22H,2-4,8-13,15H2,1H3,(H,23,24)
InChIKeyUMWGZLWFOARXMG-UHFFFAOYSA-N
XLogP4.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030094
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
4-[[1-(3-methylphenyl)cyclopentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673434
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
N-[[1-(3-bromophenyl)cyclopentyl]methyl]cyclopropanamine
CID 62595905
3-amino-N-[[1-(3-methylphenyl)cyclohexyl]methyl]propanamide
CID 119295111
(3R)-3-N-[[1-(3-methylphenyl)cyclopentyl]methyl]piperidine-1,3-dicarboxamide
CID 95284457
1-(3-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
CID 14977495
(2R)-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-methylsulfonylpropanamide
CID 95322111
(2S)-2-N-[[1-(3-methylphenyl)cyclohexyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 71982060
(2S,5R)-5-(aminomethyl)-N-[[1-(3-methylphenyl)cyclohexyl]methyl]oxolane-2-carboxamide
CID 120788388

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid (CID 122030435) is 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid is Cc1cccc(C2(CNC3CCC(C(=O)O)CC3)CCCCC2)c1.
What is the InChIKey of 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UMWGZLWFOARXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16-6-5-7-18(14-16)21(12-3-2-4-13-21)15-22-19-10-8-17(9-11-19)20(23)24/h5-7,14,17,19,22H,2-4,8-13,15H2,1H3,(H,23,24).
What are the key properties of 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 329.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).