4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile

C21H21N3O — CID 58297373

IUPAC4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile
SMILESCOc1ccc(-c2ccn(CCN)c2-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C21H21N3O/c1-15-13-16(14-23)3-8-19(15)21-20(9-11-24(21)12-10-22)17-4-6-18(25-2)7-5-17/h3-9,11,13H,10,12,22H2,1-2H3
InChIKeyCXTDLCFOQGETCI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.97
Rot. Bonds5

About 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile

4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile (PubChem CID 58297373) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile
PubChem CID58297373
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile
SMILESCOc1ccc(-c2ccn(CCN)c2-c2ccc(C#N)cc2C)cc1
InChIInChI=1S/C21H21N3O/c1-15-13-16(14-23)3-8-19(15)21-20(9-11-24(21)12-10-22)17-4-6-18(25-2)7-5-17/h3-9,11,13H,10,12,22H2,1-2H3
InChIKeyCXTDLCFOQGETCI-UHFFFAOYSA-N
XLogP3.97
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile (CID 58297373) is 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile is COc1ccc(-c2ccn(CCN)c2-c2ccc(C#N)cc2C)cc1.
What is the InChIKey of 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile?
The InChIKey is CXTDLCFOQGETCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-13-16(14-23)3-8-19(15)21-20(9-11-24(21)12-10-22)17-4-6-18(25-2)7-5-17/h3-9,11,13H,10,12,22H2,1-2H3.
What are the key properties of 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile?
4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 58297373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).