3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid

C17H25NO2 — CID 60838743

IUPAC3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C17H25NO2/c1-14-7-5-6-10-16(14)18(12-11-17(19)20)13-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,19,20)
InChIKeyNIFKDBLGIUKEIM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.86
Rot. Bonds6

About 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid

3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid (PubChem CID 60838743) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
PubChem CID60838743
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C17H25NO2/c1-14-7-5-6-10-16(14)18(12-11-17(19)20)13-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,19,20)
InChIKeyNIFKDBLGIUKEIM-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
2-[N-(cyclohexylmethyl)anilino]acetic acid
CID 60839263
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
CID 65059140
cyclohexyl-(2-methylphenyl)carbamic acid
CID 151470608

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid (CID 60838743) is 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)CC1CCCCC1.
What is the InChIKey of 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid?
The InChIKey is NIFKDBLGIUKEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-7-5-6-10-16(14)18(12-11-17(19)20)13-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,19,20).
What are the key properties of 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid?
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 60838743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).