[4-[6-cyanohexyl(methyl)amino]phenyl] acetate

C16H22N2O2 — CID 14500543

IUPAC[4-[6-cyanohexyl(methyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C)CCCCCCC#N)cc1
InChIInChI=1S/C16H22N2O2/c1-14(19)20-16-10-8-15(9-11-16)18(2)13-7-5-3-4-6-12-17/h8-11H,3-7,13H2,1-2H3
InChIKeyZUQBTIFCMZDLIQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.52
Rot. Bonds8

About [4-[6-cyanohexyl(methyl)amino]phenyl] acetate

[4-[6-cyanohexyl(methyl)amino]phenyl] acetate (PubChem CID 14500543) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [4-[6-cyanohexyl(methyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-cyanohexyl(methyl)amino]phenyl] acetate
PubChem CID14500543
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[4-[6-cyanohexyl(methyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C)CCCCCCC#N)cc1
InChIInChI=1S/C16H22N2O2/c1-14(19)20-16-10-8-15(9-11-16)18(2)13-7-5-3-4-6-12-17/h8-11H,3-7,13H2,1-2H3
InChIKeyZUQBTIFCMZDLIQ-UHFFFAOYSA-N
XLogP3.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)phenyl] acetate
CID 586356
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831332
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693

Frequently Asked Questions

What is the IUPAC name of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?
The IUPAC name of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate (CID 14500543) is [4-[6-cyanohexyl(methyl)amino]phenyl] acetate.
What is the SMILES notation for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?
The canonical SMILES for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate is CC(=O)Oc1ccc(N(C)CCCCCCC#N)cc1.
What is the InChIKey of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?
The InChIKey is ZUQBTIFCMZDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-14(19)20-16-10-8-15(9-11-16)18(2)13-7-5-3-4-6-12-17/h8-11H,3-7,13H2,1-2H3.
What are the key properties of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?
[4-[6-cyanohexyl(methyl)amino]phenyl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate is sourced from PubChem (CID 14500543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).