4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile

C10H15N3 — CID 66400963

IUPAC4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile
SMILESCNCc1cccn1CCCC#N
InChIInChI=1S/C10H15N3/c1-12-9-10-5-4-8-13(10)7-3-2-6-11/h4-5,8,12H,2-3,7,9H2,1H3
InChIKeyLQAKXBKPYHUJBP-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.51
Rot. Bonds5

About 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile

4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile (PubChem CID 66400963) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile
PubChem CID66400963
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile
SMILESCNCc1cccn1CCCC#N
InChIInChI=1S/C10H15N3/c1-12-9-10-5-4-8-13(10)7-3-2-6-11/h4-5,8,12H,2-3,7,9H2,1H3
InChIKeyLQAKXBKPYHUJBP-UHFFFAOYSA-N
XLogP1.51
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402231
5-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402630
5-[2-(hydroxymethyl)pyrrol-1-yl]pentanenitrile
CID 66400569
N,N-dimethyl-2-[2-(methylaminomethyl)pyrrol-1-yl]ethanamine
CID 66403495
4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
CID 102913981
N-methyl-1-[1-[2-(2-methylimidazol-1-yl)ethyl]pyrrol-2-yl]methanamine
CID 66400746
N-methyl-3-[2-(methylaminomethyl)pyrrol-1-yl]propanamide
CID 66402331
N-methyl-1-[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methanamine
CID 66401352
1-[1-[2-(3-methoxypropoxy)ethyl]pyrrol-2-yl]-N-methylmethanamine
CID 103181719
1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrol-2-yl]-N-methylmethanamine
CID 104565466
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 66403383
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile (CID 66400963) is 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile is CNCc1cccn1CCCC#N.
What is the InChIKey of 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile?
The InChIKey is LQAKXBKPYHUJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-12-9-10-5-4-8-13(10)7-3-2-6-11/h4-5,8,12H,2-3,7,9H2,1H3.
What are the key properties of 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile?
4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile has a molecular weight of 177.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylaminomethyl)pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 66400963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).