2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile

C17H20N4 — CID 154750090

IUPAC2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC(NCc2cc[nH]c2)C1
InChIInChI=1S/C17H20N4/c18-10-15-4-1-2-6-17(15)21-9-3-5-16(13-21)20-12-14-7-8-19-11-14/h1-2,4,6-8,11,16,19-20H,3,5,9,12-13H2
InChIKeyOKQCVHFBCOXBPU-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.64
Rot. Bonds4

About 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile

2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile (PubChem CID 154750090) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile
PubChem CID154750090
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC(NCc2cc[nH]c2)C1
InChIInChI=1S/C17H20N4/c18-10-15-4-1-2-6-17(15)21-9-3-5-16(13-21)20-12-14-7-8-19-11-14/h1-2,4,6-8,11,16,19-20H,3,5,9,12-13H2
InChIKeyOKQCVHFBCOXBPU-UHFFFAOYSA-N
XLogP2.64
TPSA54.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-pyrrol-3-ylmethyl)cyclobutanamine
CID 66409637
2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 60677832
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
CID 175649533
2-piperidin-1-yl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408273
N-benzyl-1-(2-chloroethyl)piperidin-3-amine
CID 131162483
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
N-(1H-pyrrol-3-ylmethyl)oxan-3-amine
CID 66409421
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
N-(1H-pyrrol-3-ylmethyl)cyclopent-3-en-1-amine
CID 115696355
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile (CID 154750090) is 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile is N#Cc1ccccc1N1CCCC(NCc2cc[nH]c2)C1.
What is the InChIKey of 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile?
The InChIKey is OKQCVHFBCOXBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c18-10-15-4-1-2-6-17(15)21-9-3-5-16(13-21)20-12-14-7-8-19-11-14/h1-2,4,6-8,11,16,19-20H,3,5,9,12-13H2.
What are the key properties of 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile?
2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile has a molecular weight of 280.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-pyrrol-3-ylmethylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 154750090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).