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

C9H17N3 — CID 107423492

IUPAC3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1(C)CCNC1
InChIInChI=1S/C9H17N3/c1-8(3-5-10)12-9(2)4-6-11-7-9/h8,11-12H,3-4,6-7H2,1-2H3
InChIKeyDVLHJRIMRYLBLO-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.63
Rot. Bonds3

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

3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile (PubChem CID 107423492) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile
PubChem CID107423492
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1(C)CCNC1
InChIInChI=1S/C9H17N3/c1-8(3-5-10)12-9(2)4-6-11-7-9/h8,11-12H,3-4,6-7H2,1-2H3
InChIKeyDVLHJRIMRYLBLO-UHFFFAOYSA-N
XLogP0.63
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopropan-2-yl)-3-methylpiperidine-3-carboxamide
CID 63134860
3-[(1-methylcycloheptyl)methylamino]butanenitrile
CID 115909164
3-methyl-N-(2-methylbutyl)pyrrolidin-3-amine
CID 107424428
N-ethyl-3-methylpyrrolidin-3-amine
CID 107423762
N-but-2-ynyl-3-methylpyrrolidin-3-amine
CID 107424050
(3R)-3-(ethylamino)butanenitrile
CID 93383163
N-[(3-ethylpyrrolidin-3-yl)methyl]butan-2-amine
CID 63143274
3-[[1-(dimethylamino)cyclopentyl]methylamino]butanenitrile
CID 78924428
3-[(1-ethylcyclopropyl)methylamino]butanenitrile
CID 103734809
methyl 2-methyl-3-[(3-methylpyrrolidin-3-yl)amino]propanoate
CID 107424033
4-(propan-2-ylamino)piperidine-4-carbonitrile
CID 61244098
N-(2,2-diethoxyethyl)-3-methylpyrrolidin-3-amine
CID 107424198

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile?
The IUPAC name of 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile (CID 107423492) is 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile is CC(CC#N)NC1(C)CCNC1.
What is the InChIKey of 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile?
The InChIKey is DVLHJRIMRYLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(3-5-10)12-9(2)4-6-11-7-9/h8,11-12H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile?
3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrrolidin-3-yl)amino]butanenitrile is sourced from PubChem (CID 107423492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).