5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile

C16H24N2O — CID 65254192

IUPAC5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile
SMILESCOCc1cccc(CNCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2O/c1-16(2,13-17)8-5-9-18-11-14-6-4-7-15(10-14)12-19-3/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3
InChIKeyRSRIZRJAJLZLRB-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.25
Rot. Bonds8

About 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile

5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile (PubChem CID 65254192) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile
PubChem CID65254192
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile
SMILESCOCc1cccc(CNCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2O/c1-16(2,13-17)8-5-9-18-11-14-6-4-7-15(10-14)12-19-3/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3
InChIKeyRSRIZRJAJLZLRB-UHFFFAOYSA-N
XLogP3.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.25
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

5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
2-[[3-(methoxymethyl)phenyl]methylamino]ethanol
CID 61004164
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
N-[[3-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
CID 115654099
N',N'-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54896843
1-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentan-2-ol
CID 103699421
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 60970958
2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293
1-[3-(methoxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720712
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
N-[(3,5-dichlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 61003276

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile (CID 65254192) is 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile is COCc1cccc(CNCCCC(C)(C)C#N)c1.
What is the InChIKey of 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile?
The InChIKey is RSRIZRJAJLZLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,13-17)8-5-9-18-11-14-6-4-7-15(10-14)12-19-3/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3.
What are the key properties of 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile?
5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methoxymethyl)phenyl]methylamino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65254192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).