2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid

C16H23NO2 — CID 115461860

IUPAC2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid
SMILESCC1(NCc2ccccc2CC(=O)O)CCCCC1
InChIInChI=1S/C16H23NO2/c1-16(9-5-2-6-10-16)17-12-14-8-4-3-7-13(14)11-15(18)19/h3-4,7-8,17H,2,5-6,9-12H2,1H3,(H,18,19)
InChIKeyWVSKDRUVMZCHAS-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid

2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid (PubChem CID 115461860) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid
PubChem CID115461860
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid
SMILESCC1(NCc2ccccc2CC(=O)O)CCCCC1
InChIInChI=1S/C16H23NO2/c1-16(9-5-2-6-10-16)17-12-14-8-4-3-7-13(14)11-15(18)19/h3-4,7-8,17H,2,5-6,9-12H2,1H3,(H,18,19)
InChIKeyWVSKDRUVMZCHAS-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
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4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
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CID 172781038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid (CID 115461860) is 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid is CC1(NCc2ccccc2CC(=O)O)CCCCC1.
What is the InChIKey of 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid?
The InChIKey is WVSKDRUVMZCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(9-5-2-6-10-16)17-12-14-8-4-3-7-13(14)11-15(18)19/h3-4,7-8,17H,2,5-6,9-12H2,1H3,(H,18,19).
What are the key properties of 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1-methylcyclohexyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115461860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).