5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile

C14H20N2O — CID 112614744

IUPAC5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
SMILESCc1cccc(CCN)c1OCCCCC#N
InChIInChI=1S/C14H20N2O/c1-12-6-5-7-13(8-10-16)14(12)17-11-4-2-3-9-15/h5-7H,2-4,8,10-11,16H2,1H3
InChIKeyDSLFRBBXNCARTH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.57
Rot. Bonds7

About 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile

5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile (PubChem CID 112614744) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
PubChem CID112614744
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
SMILESCc1cccc(CCN)c1OCCCCC#N
InChIInChI=1S/C14H20N2O/c1-12-6-5-7-13(8-10-16)14(12)17-11-4-2-3-9-15/h5-7H,2-4,8,10-11,16H2,1H3
InChIKeyDSLFRBBXNCARTH-UHFFFAOYSA-N
XLogP2.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 104648854
5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
CID 115954209
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
2-[2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]ethanamine
CID 103181898
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 112614713
5-[2-(aminomethyl)-6-ethoxyphenoxy]pentanenitrile
CID 54966365
2-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 112614778
2-[3-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 112614730
2-[2-(2-ethylhexoxy)-3-methylphenyl]ethanamine
CID 112614853
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115957680

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile?
The IUPAC name of 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile (CID 112614744) is 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile?
The canonical SMILES for 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile is Cc1cccc(CCN)c1OCCCCC#N.
What is the InChIKey of 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile?
The InChIKey is DSLFRBBXNCARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12-6-5-7-13(8-10-16)14(12)17-11-4-2-3-9-15/h5-7H,2-4,8,10-11,16H2,1H3.
What are the key properties of 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile?
5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile is sourced from PubChem (CID 112614744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).