4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H23NO2 — CID 5019663

IUPAC4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-5,13-14,17H,6-11H2,1H3,(H,18,19)
InChIKeyAOFJENSKDUVRSD-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.98
Rot. Bonds5

About 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 5019663) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID5019663
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1CNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-5,13-14,17H,6-11H2,1H3,(H,18,19)
InChIKeyAOFJENSKDUVRSD-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride
CID 53351025
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468033
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106467902
4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
4-[[(2,3-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147038
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907889

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 5019663) is 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccccc1CNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AOFJENSKDUVRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-4-2-3-5-15(12)11-17-10-13-6-8-14(9-7-13)16(18)19/h2-5,13-14,17H,6-11H2,1H3,(H,18,19).
What are the key properties of 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).