2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile

C11H21N3O — CID 117004563

IUPAC2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile
SMILESCOCCCN1CCC(N(C)CC#N)C1
InChIInChI=1S/C11H21N3O/c1-13(8-5-12)11-4-7-14(10-11)6-3-9-15-2/h11H,3-4,6-10H2,1-2H3
InChIKeyGLEFAIVZQQZVQT-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.55
Rot. Bonds6

About 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile

2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile (PubChem CID 117004563) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile
PubChem CID117004563
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile
SMILESCOCCCN1CCC(N(C)CC#N)C1
InChIInChI=1S/C11H21N3O/c1-13(8-5-12)11-4-7-14(10-11)6-3-9-15-2/h11H,3-4,6-10H2,1-2H3
InChIKeyGLEFAIVZQQZVQT-UHFFFAOYSA-N
XLogP0.55
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]-methylamino]acetonitrile
CID 117004565
2-[1-(3-methoxypropyl)piperidin-4-yl]acetonitrile
CID 117003584
2-[methyl-(1-methylpiperidin-3-yl)amino]acetonitrile
CID 62548009
2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024724
1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005960
1-(3-methoxypropyl)-N-methylpyrrolidin-3-amine
CID 43315586
2-[methyl-(1-prop-2-enylpiperidin-3-yl)amino]acetonitrile
CID 117004825
4-(3-methoxypropyl)morpholine-2-carbonitrile
CID 112734096
4-iodo-1-(3-methoxypropyl)piperidine
CID 166738892
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
(2S)-4-(3-methoxypropyl)-1,2-dimethylpiperazine
CID 166658455

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile (CID 117004563) is 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile is COCCCN1CCC(N(C)CC#N)C1.
What is the InChIKey of 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile?
The InChIKey is GLEFAIVZQQZVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-13(8-5-12)11-4-7-14(10-11)6-3-9-15-2/h11H,3-4,6-10H2,1-2H3.
What are the key properties of 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile?
2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile has a molecular weight of 211.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile is sourced from PubChem (CID 117004563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).