4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile

C18H21N3 — CID 4029389

IUPAC4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2CN2CCCCCC2)cc1
InChIInChI=1S/C18H21N3/c19-14-16-7-9-17(10-8-16)21-13-5-6-18(21)15-20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,15H2
InChIKeyRMKYWZYPOAHKBV-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.72
Rot. Bonds3

About 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile

4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile (PubChem CID 4029389) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
PubChem CID4029389
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2CN2CCCCCC2)cc1
InChIInChI=1S/C18H21N3/c19-14-16-7-9-17(10-8-16)21-13-5-6-18(21)15-20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,15H2
InChIKeyRMKYWZYPOAHKBV-UHFFFAOYSA-N
XLogP3.72
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 141123401
4-[2-(diethylaminomethyl)pyrrol-1-yl]benzonitrile
CID 3341917
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505
2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
CID 20926616
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[2-[[benzyl(2-hydroxyethyl)amino]methyl]pyrrol-1-yl]benzonitrile
CID 3429748
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile (CID 4029389) is 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2cccc2CN2CCCCCC2)cc1.
What is the InChIKey of 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is RMKYWZYPOAHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c19-14-16-7-9-17(10-8-16)21-13-5-6-18(21)15-20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12,15H2.
What are the key properties of 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile?
4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 4029389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).