3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile

C11H17N3 — CID 66399043

IUPAC3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
SMILESCCCn1ccc(CNCCC#N)c1
InChIInChI=1S/C11H17N3/c1-2-7-14-8-4-11(10-14)9-13-6-3-5-12/h4,8,10,13H,2-3,6-7,9H2,1H3
InChIKeyYFFNPTHPXGTMRO-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.90
Rot. Bonds6

About 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile

3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile (PubChem CID 66399043) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
PubChem CID66399043
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
SMILESCCCn1ccc(CNCCC#N)c1
InChIInChI=1S/C11H17N3/c1-2-7-14-8-4-11(10-14)9-13-6-3-5-12/h4,8,10,13H,2-3,6-7,9H2,1H3
InChIKeyYFFNPTHPXGTMRO-UHFFFAOYSA-N
XLogP1.90
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.90
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

2-ethoxy-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66399050
6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine
CID 103527657
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750
1-(4-bromophenyl)-N-[(1-propylpyrrol-3-yl)methyl]methanamine
CID 66399030
1-[(1-propylpyrrol-3-yl)methylamino]propan-2-ol
CID 66398623
2-methyl-5-[(1-propylpyrrol-3-yl)methylamino]pentan-1-ol
CID 103527583
2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 103527742
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(1-propylpyrrol-3-yl)methanamine
CID 103527603
2-cyclopentyloxy-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66416757
N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404929
N-[(1-butylpyrrol-3-yl)methyl]-2-methoxyethanamine
CID 66406021
N-butan-2-yl-3-[(1-propylpyrrol-3-yl)methylamino]propanamide
CID 66415755

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile (CID 66399043) is 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile is CCCn1ccc(CNCCC#N)c1.
What is the InChIKey of 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile?
The InChIKey is YFFNPTHPXGTMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-2-7-14-8-4-11(10-14)9-13-6-3-5-12/h4,8,10,13H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile?
3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile has a molecular weight of 191.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile is sourced from PubChem (CID 66399043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).