methyl 6-[4-(cyanomethyl)anilino]hexanoate

C15H20N2O2 — CID 82538913

IUPACmethyl 6-[4-(cyanomethyl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1ccc(CC#N)cc1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)5-3-2-4-12-17-14-8-6-13(7-9-14)10-11-16/h6-9,17H,2-5,10,12H2,1H3
InChIKeyQCLGUHGMVOCGSD-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.90
Rot. Bonds8

About methyl 6-[4-(cyanomethyl)anilino]hexanoate

methyl 6-[4-(cyanomethyl)anilino]hexanoate (PubChem CID 82538913) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 6-[4-(cyanomethyl)anilino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(cyanomethyl)anilino]hexanoate
PubChem CID82538913
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 6-[4-(cyanomethyl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1ccc(CC#N)cc1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)5-3-2-4-12-17-14-8-6-13(7-9-14)10-11-16/h6-9,17H,2-5,10,12H2,1H3
InChIKeyQCLGUHGMVOCGSD-UHFFFAOYSA-N
XLogP2.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[4-(cyanomethyl)anilino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
methyl 4-(4-hexylanilino)butanoate
CID 142177665
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
CID 65093265
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(cyanomethyl)anilino]hexanoate?
The IUPAC name of methyl 6-[4-(cyanomethyl)anilino]hexanoate (CID 82538913) is methyl 6-[4-(cyanomethyl)anilino]hexanoate.
What is the SMILES notation for methyl 6-[4-(cyanomethyl)anilino]hexanoate?
The canonical SMILES for methyl 6-[4-(cyanomethyl)anilino]hexanoate is COC(=O)CCCCCNc1ccc(CC#N)cc1.
What is the InChIKey of methyl 6-[4-(cyanomethyl)anilino]hexanoate?
The InChIKey is QCLGUHGMVOCGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-15(18)5-3-2-4-12-17-14-8-6-13(7-9-14)10-11-16/h6-9,17H,2-5,10,12H2,1H3.
What are the key properties of methyl 6-[4-(cyanomethyl)anilino]hexanoate?
methyl 6-[4-(cyanomethyl)anilino]hexanoate has a molecular weight of 260.34 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(cyanomethyl)anilino]hexanoate is sourced from PubChem (CID 82538913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).