3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile

C17H21N3 — CID 79108784

IUPAC3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(NC)c1ccn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H21N3/c1-3-5-17(19-2)16-8-9-20(13-16)12-15-7-4-6-14(10-15)11-18/h4,6-10,13,17,19H,3,5,12H2,1-2H3
InChIKeyPDQOVCQGLAYYSK-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.47
Rot. Bonds6

About 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile

3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79108784) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID79108784
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCC(NC)c1ccn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C17H21N3/c1-3-5-17(19-2)16-8-9-20(13-16)12-15-7-4-6-14(10-15)11-18/h4,6-10,13,17,19H,3,5,12H2,1-2H3
InChIKeyPDQOVCQGLAYYSK-UHFFFAOYSA-N
XLogP3.47
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79104855
N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109371
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
2-[1-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]cyclopropyl]acetonitrile
CID 79108296
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
N-ethyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108123
N-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrol-3-yl]butan-1-amine
CID 112591103
1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrol-3-yl]-N-methylbutan-1-amine
CID 115332701
N-propyl-1-[1-(pyridin-3-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79109290

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile (CID 79108784) is 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile is CCCC(NC)c1ccn(Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is PDQOVCQGLAYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-5-17(19-2)16-8-9-20(13-16)12-15-7-4-6-14(10-15)11-18/h4,6-10,13,17,19H,3,5,12H2,1-2H3.
What are the key properties of 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile?
3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79108784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).