2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile

C16H24N2 — CID 65254256

IUPAC2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
SMILESCc1ccc(C(C)NCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H24N2/c1-13-6-8-15(9-7-13)14(2)18-11-5-10-16(3,4)12-17/h6-9,14,18H,5,10-11H2,1-4H3
InChIKeyROCQFLSJMTVIQT-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.98
Rot. Bonds6

About 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile

2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile (PubChem CID 65254256) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
PubChem CID65254256
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
SMILESCc1ccc(C(C)NCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H24N2/c1-13-6-8-15(9-7-13)14(2)18-11-5-10-16(3,4)12-17/h6-9,14,18H,5,10-11H2,1-4H3
InChIKeyROCQFLSJMTVIQT-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 66242621
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
2,2-dimethyl-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanenitrile
CID 65253845
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile (CID 65254256) is 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile is Cc1ccc(C(C)NCCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile?
The InChIKey is ROCQFLSJMTVIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13-6-8-15(9-7-13)14(2)18-11-5-10-16(3,4)12-17/h6-9,14,18H,5,10-11H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile?
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile is sourced from PubChem (CID 65254256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).