4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile

C16H24N2O — CID 115651546

IUPAC4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
SMILESCc1cccc(OCCNCC(C)(C)CCC#N)c1
InChIInChI=1S/C16H24N2O/c1-14-6-4-7-15(12-14)19-11-10-18-13-16(2,3)8-5-9-17/h4,6-7,12,18H,5,8,10-11,13H2,1-3H3
InChIKeyPYYWVSRQGMZNCC-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.29
Rot. Bonds8

About 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile

4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile (PubChem CID 115651546) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
PubChem CID115651546
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile
SMILESCc1cccc(OCCNCC(C)(C)CCC#N)c1
InChIInChI=1S/C16H24N2O/c1-14-6-4-7-15(12-14)19-11-10-18-13-16(2,3)8-5-9-17/h4,6-7,12,18H,5,8,10-11,13H2,1-3H3
InChIKeyPYYWVSRQGMZNCC-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
CID 82531246
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
2-cyano-2-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 114291337
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
4-[2-(3-methylphenoxy)ethylamino]pyridine-2-carbonitrile
CID 62492330
5-chloro-2,2-dimethyl-N-(3-phenoxypropyl)pentan-1-amine
CID 106141093

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile (CID 115651546) is 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile is Cc1cccc(OCCNCC(C)(C)CCC#N)c1.
What is the InChIKey of 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile?
The InChIKey is PYYWVSRQGMZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14-6-4-7-15(12-14)19-11-10-18-13-16(2,3)8-5-9-17/h4,6-7,12,18H,5,8,10-11,13H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile?
4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[2-(3-methylphenoxy)ethylamino]pentanenitrile is sourced from PubChem (CID 115651546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).