2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid

C15H18N2O2 — CID 107106136

IUPAC2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C#N)c1NCC1CCCC1C(=O)O
InChIInChI=1S/C15H18N2O2/c1-10-4-2-5-11(8-16)14(10)17-9-12-6-3-7-13(12)15(18)19/h2,4-5,12-13,17H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyUICNJBCYBSZREV-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.78
Rot. Bonds4

About 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid

2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 107106136) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID107106136
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(C#N)c1NCC1CCCC1C(=O)O
InChIInChI=1S/C15H18N2O2/c1-10-4-2-5-11(8-16)14(10)17-9-12-6-3-7-13(12)15(18)19/h2,4-5,12-13,17H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyUICNJBCYBSZREV-UHFFFAOYSA-N
XLogP2.78
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 107118828
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
3-chloro-2-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 133324072
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
2-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107543046
N-tert-butyl-2-(2-cyano-6-methylanilino)acetamide
CID 107107106
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid (CID 107106136) is 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid is Cc1cccc(C#N)c1NCC1CCCC1C(=O)O.
What is the InChIKey of 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is UICNJBCYBSZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-4-2-5-11(8-16)14(10)17-9-12-6-3-7-13(12)15(18)19/h2,4-5,12-13,17H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid?
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107106136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).