6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile

C16H31N3O — CID 106713476

IUPAC6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile
SMILESCOCCN(CCCCC(C)(C)C#N)CC1CCCN1
InChIInChI=1S/C16H31N3O/c1-16(2,14-17)8-4-5-10-19(11-12-20-3)13-15-7-6-9-18-15/h15,18H,4-13H2,1-3H3
InChIKeyVYJYEWWDVIKVDH-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.41
Rot. Bonds10

About 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile

6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile (PubChem CID 106713476) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile
PubChem CID106713476
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile
SMILESCOCCN(CCCCC(C)(C)C#N)CC1CCCN1
InChIInChI=1S/C16H31N3O/c1-16(2,14-17)8-4-5-10-19(11-12-20-3)13-15-7-6-9-18-15/h15,18H,4-13H2,1-3H3
InChIKeyVYJYEWWDVIKVDH-UHFFFAOYSA-N
XLogP2.41
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylpentanenitrile
CID 106617573
3-methoxy-N-(2-methoxyethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]propan-1-amine
CID 102819399
4-[butyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylbutanenitrile
CID 106616669
N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)nonan-1-amine
CID 106617543
5-fluoro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)pentan-1-amine
CID 114280319
2,2-dimethyl-5-[methyl(pyrrolidin-2-ylmethyl)amino]pentanenitrile
CID 106613827
N-(2-methoxyethyl)-2,2-dimethyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106606206
N-(azepan-2-ylmethyl)-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 64569967
N,N-diethyl-N'-(2-methoxyethyl)-N'-(pyrrolidin-2-ylmethyl)ethane-1,2-diamine
CID 106617646
N'-(2-methoxyethyl)-N,N-dimethyl-N'-(pyrrolidin-2-ylmethyl)ethane-1,2-diamine
CID 106617601
6-[ethyl(2-methoxyethyl)amino]-2,2-dimethylhexanenitrile
CID 106709904
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616773

Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile (CID 106713476) is 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile is COCCN(CCCCC(C)(C)C#N)CC1CCCN1.
What is the InChIKey of 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile?
The InChIKey is VYJYEWWDVIKVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,14-17)8-4-5-10-19(11-12-20-3)13-15-7-6-9-18-15/h15,18H,4-13H2,1-3H3.
What are the key properties of 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile?
6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile has a molecular weight of 281.44 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).