4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile

C18H21N3 — CID 83211319

IUPAC4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile
SMILESCNC1CCCCc2cn(Cc3ccc(C#N)cc3)cc21
InChIInChI=1S/C18H21N3/c1-20-18-5-3-2-4-16-12-21(13-17(16)18)11-15-8-6-14(10-19)7-9-15/h6-9,12-13,18,20H,2-5,11H2,1H3
InChIKeyRSWUPTHQJBRPGJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.39
Rot. Bonds3

About 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile

4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile (PubChem CID 83211319) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile
PubChem CID83211319
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile
SMILESCNC1CCCCc2cn(Cc3ccc(C#N)cc3)cc21
InChIInChI=1S/C18H21N3/c1-20-18-5-3-2-4-16-12-21(13-17(16)18)11-15-8-6-14(10-19)7-9-15/h6-9,12-13,18,20H,2-5,11H2,1H3
InChIKeyRSWUPTHQJBRPGJ-UHFFFAOYSA-N
XLogP3.39
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile (CID 83211319) is 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile is CNC1CCCCc2cn(Cc3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile?
The InChIKey is RSWUPTHQJBRPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-20-18-5-3-2-4-16-12-21(13-17(16)18)11-15-8-6-14(10-19)7-9-15/h6-9,12-13,18,20H,2-5,11H2,1H3.
What are the key properties of 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile?
4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 83211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).