2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile

C14H21N3 — CID 81410476

IUPAC2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
SMILESC[C@@H](NCCCC(C)(C)C#N)c1ccncc1
InChIInChI=1S/C14H21N3/c1-12(13-5-9-16-10-6-13)17-8-4-7-14(2,3)11-15/h5-6,9-10,12,17H,4,7-8H2,1-3H3/t12-/m1/s1
InChIKeyTUTOTAIHEOLTGG-GFCCVEGCSA-N
MW231.34 g/mol
LogP3.06
Rot. Bonds6

About 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile

2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile (PubChem CID 81410476) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
PubChem CID81410476
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
SMILESC[C@@H](NCCCC(C)(C)C#N)c1ccncc1
InChIInChI=1S/C14H21N3/c1-12(13-5-9-16-10-6-13)17-8-4-7-14(2,3)11-15/h5-6,9-10,12,17H,4,7-8H2,1-3H3/t12-/m1/s1
InChIKeyTUTOTAIHEOLTGG-GFCCVEGCSA-N
XLogP3.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.06
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-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 66242621
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
6-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-1-ol
CID 107703538

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile (CID 81410476) is 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile is C[C@@H](NCCCC(C)(C)C#N)c1ccncc1.
What is the InChIKey of 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile?
The InChIKey is TUTOTAIHEOLTGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3/c1-12(13-5-9-16-10-6-13)17-8-4-7-14(2,3)11-15/h5-6,9-10,12,17H,4,7-8H2,1-3H3/t12-/m1/s1.
What are the key properties of 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile?
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile is sourced from PubChem (CID 81410476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).