4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

C21H21N3 — CID 100768333

IUPAC4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1cccc(Cc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1
InChIInChI=1S/C21H21N3/c1-15-5-3-7-17(9-15)11-21-20(23)12-19(13-22)24(21)14-18-8-4-6-16(2)10-18/h3-10,12H,11,14,23H2,1-2H3
InChIKeyFKXWWFYGMPRKBH-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.20
Rot. Bonds4

About 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100768333) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100768333
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1cccc(Cc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1
InChIInChI=1S/C21H21N3/c1-15-5-3-7-17(9-15)11-21-20(23)12-19(13-22)24(21)14-18-8-4-6-16(2)10-18/h3-10,12H,11,14,23H2,1-2H3
InChIKeyFKXWWFYGMPRKBH-UHFFFAOYSA-N
XLogP4.20
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100767744
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796480
5-amino-3-[(3-methylphenyl)methyl]-1-propan-2-ylpyrazole-4-carbonitrile
CID 100762285
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile
CID 69128972

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100768333) is 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is Cc1cccc(Cc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1.
What is the InChIKey of 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is FKXWWFYGMPRKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-15-5-3-7-17(9-15)11-21-20(23)12-19(13-22)24(21)14-18-8-4-6-16(2)10-18/h3-10,12H,11,14,23H2,1-2H3.
What are the key properties of 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).