5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile

C17H26N2O — CID 115954209

IUPAC5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
SMILESCc1cccc(CNC(C)(C)C)c1OCCCCC#N
InChIInChI=1S/C17H26N2O/c1-14-9-8-10-15(13-19-17(2,3)4)16(14)20-12-7-5-6-11-18/h8-10,19H,5-7,12-13H2,1-4H3
InChIKeyPYMWDEIZRQQTDV-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.96
Rot. Bonds7

About 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile

5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile (PubChem CID 115954209) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
PubChem CID115954209
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
SMILESCc1cccc(CNC(C)(C)C)c1OCCCCC#N
InChIInChI=1S/C17H26N2O/c1-14-9-8-10-15(13-19-17(2,3)4)16(14)20-12-7-5-6-11-18/h8-10,19H,5-7,12-13H2,1-4H3
InChIKeyPYMWDEIZRQQTDV-UHFFFAOYSA-N
XLogP3.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile 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

N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
CID 112614744
2-methyl-N-[[3-methyl-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471737
N-[[2-(difluoromethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 112610199
5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 54966211
N-[[2-(1-methoxypropan-2-yloxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 112610179
N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352
N-[(2-butan-2-yloxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 112610168
2-methyl-N-[[3-methyl-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 112610190
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
CID 114209330
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile?
The IUPAC name of 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile (CID 115954209) is 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile?
The canonical SMILES for 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile is Cc1cccc(CNC(C)(C)C)c1OCCCCC#N.
What is the InChIKey of 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile?
The InChIKey is PYMWDEIZRQQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-9-8-10-15(13-19-17(2,3)4)16(14)20-12-7-5-6-11-18/h8-10,19H,5-7,12-13H2,1-4H3.
What are the key properties of 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile?
5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile is sourced from PubChem (CID 115954209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).