4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile

C12H23N3 — CID 115277934

IUPAC4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile
SMILESCCN1CCCC1CN(C)CCCC#N
InChIInChI=1S/C12H23N3/c1-3-15-10-6-7-12(15)11-14(2)9-5-4-8-13/h12H,3-7,9-11H2,1-2H3
InChIKeyYGNCHBLEKJHBGV-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.71
Rot. Bonds6

About 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile

4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile (PubChem CID 115277934) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile
PubChem CID115277934
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile
SMILESCCN1CCCC1CN(C)CCCC#N
InChIInChI=1S/C12H23N3/c1-3-15-10-6-7-12(15)11-14(2)9-5-4-8-13/h12H,3-7,9-11H2,1-2H3
InChIKeyYGNCHBLEKJHBGV-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylnonan-1-amine
CID 105343821
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpentan-1-amine
CID 79318514
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl-methylamino]butanoic acid
CID 124511772
2-amino-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-methylpropanenitrile
CID 79315150
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-propylhexane-1,6-diamine
CID 79313161
3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-(propan-2-ylamino)propanenitrile
CID 79315355
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-methylpentan-1-ol
CID 79317992
4-[cyclopentylmethyl(methyl)amino]butanenitrile
CID 62060389
N-tert-butyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 79314054
5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-methyl-2-(methylamino)pentanamide
CID 79315658
6-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2,2-dimethylhexanimidamide
CID 106712168
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-phenylpropane-1,3-diamine
CID 79313102

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile (CID 115277934) is 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile is CCN1CCCC1CN(C)CCCC#N.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile?
The InChIKey is YGNCHBLEKJHBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-15-10-6-7-12(15)11-14(2)9-5-4-8-13/h12H,3-7,9-11H2,1-2H3.
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile?
4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 115277934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).