4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile

C15H17N3 — CID 66404684

IUPAC4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(N)Cc1ccn(Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H17N3/c1-12(17)8-15-6-7-18(11-15)10-14-4-2-13(9-16)3-5-14/h2-7,11-12H,8,10,17H2,1H3
InChIKeyDIWUNZINNLDDRO-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.30
Rot. Bonds4

About 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile

4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66404684) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID66404684
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCC(N)Cc1ccn(Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H17N3/c1-12(17)8-15-6-7-18(11-15)10-14-4-2-13(9-16)3-5-14/h2-7,11-12H,8,10,17H2,1H3
InChIKeyDIWUNZINNLDDRO-UHFFFAOYSA-N
XLogP2.30
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404482
1-[1-(2-methylpropyl)pyrrol-3-yl]propan-2-amine
CID 66406296
1-[1-[(1-methylpyrazol-4-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66406488
1-(1-propylpyrrol-3-yl)propan-2-amine
CID 14739640
1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]propan-2-amine
CID 66406500
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66397357
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-2-amine
CID 66398211
6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106714533
1-[1-[(6-methyl-2-pyridinyl)methyl]pyrrol-3-yl]propan-2-amine
CID 79261244
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66404476
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66398431

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile (CID 66404684) is 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile is CC(N)Cc1ccn(Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is DIWUNZINNLDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-12(17)8-15-6-7-18(11-15)10-14-4-2-13(9-16)3-5-14/h2-7,11-12H,8,10,17H2,1H3.
What are the key properties of 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile?
4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).