3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile

C9H17N3 — CID 61462253

IUPAC3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCN(C)C1
InChIInChI=1S/C9H17N3/c1-8(3-5-10)11-9-4-6-12(2)7-9/h8-9,11H,3-4,6-7H2,1-2H3
InChIKeyKLLKSUWRZPGOLJ-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds3

About 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile

3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile (PubChem CID 61462253) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile
PubChem CID61462253
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCN(C)C1
InChIInChI=1S/C9H17N3/c1-8(3-5-10)11-9-4-6-12(2)7-9/h8-9,11H,3-4,6-7H2,1-2H3
InChIKeyKLLKSUWRZPGOLJ-UHFFFAOYSA-N
XLogP0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Dimethylamino)pyrrolidine
CID 2758519
3-(Diethylamino)pyrrolidine
CID 19961995
N,1-dimethylpyrrolidin-3-amine
CID 2758520
(3R)-(+)-3-(Dimethylamino)pyrrolidine
CID 2758521
1-(Pyrrolidin-1-yl)butan-2-amine
CID 6484668
(3S)-(-)-3-(Dimethylamino)pyrrolidine
CID 7019156
Methyl-((R)-1-methylpyrrolidin-3-yl)amine
CID 7154260
N,1-Diethylpyrrolidin-3-amine
CID 14153712
methyl[(2S)-1-(pyrrolidin-1-yl)propan-2-yl]amine
CID 14804464
2-(Pyrrolidin-1-yl)butan-1-amine
CID 16781670
N-ethyl-N-methylpyrrolidin-3-amine
CID 19691238
N-tert-butyl-N-methylpyrrolidin-3-amine
CID 57657116

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile (CID 61462253) is 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile is CC(CC#N)NC1CCN(C)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile?
The InChIKey is KLLKSUWRZPGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(3-5-10)11-9-4-6-12(2)7-9/h8-9,11H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile?
3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile is sourced from PubChem (CID 61462253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).