methyl 6-(2-cyano-6-methylanilino)hexanoate

C15H20N2O2 — CID 107111714

IUPACmethyl 6-(2-cyano-6-methylanilino)hexanoate
SMILESCOC(=O)CCCCCNc1c(C)cccc1C#N
InChIInChI=1S/C15H20N2O2/c1-12-7-6-8-13(11-16)15(12)17-10-5-3-4-9-14(18)19-2/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyNHHRUTJWNVDVNY-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.01
Rot. Bonds7

About methyl 6-(2-cyano-6-methylanilino)hexanoate

methyl 6-(2-cyano-6-methylanilino)hexanoate (PubChem CID 107111714) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 6-(2-cyano-6-methylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2-cyano-6-methylanilino)hexanoate
PubChem CID107111714
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 6-(2-cyano-6-methylanilino)hexanoate
SMILESCOC(=O)CCCCCNc1c(C)cccc1C#N
InChIInChI=1S/C15H20N2O2/c1-12-7-6-8-13(11-16)15(12)17-10-5-3-4-9-14(18)19-2/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyNHHRUTJWNVDVNY-UHFFFAOYSA-N
XLogP3.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 107111403
N-tert-butyl-2-(2-cyano-6-methylanilino)acetamide
CID 107107106
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
sodium 5-(2,6-dimethylanilino)pentanoate
CID 21362135

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-cyano-6-methylanilino)hexanoate?
The IUPAC name of methyl 6-(2-cyano-6-methylanilino)hexanoate (CID 107111714) is methyl 6-(2-cyano-6-methylanilino)hexanoate.
What is the SMILES notation for methyl 6-(2-cyano-6-methylanilino)hexanoate?
The canonical SMILES for methyl 6-(2-cyano-6-methylanilino)hexanoate is COC(=O)CCCCCNc1c(C)cccc1C#N.
What is the InChIKey of methyl 6-(2-cyano-6-methylanilino)hexanoate?
The InChIKey is NHHRUTJWNVDVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-7-6-8-13(11-16)15(12)17-10-5-3-4-9-14(18)19-2/h6-8,17H,3-5,9-10H2,1-2H3.
What are the key properties of methyl 6-(2-cyano-6-methylanilino)hexanoate?
methyl 6-(2-cyano-6-methylanilino)hexanoate has a molecular weight of 260.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-cyano-6-methylanilino)hexanoate is sourced from PubChem (CID 107111714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).