1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile

C17H20N2 — CID 100793534

IUPAC1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C17H20N2/c1-3-4-11-19-16(9-10-17(19)13-18)12-15-7-5-14(2)6-8-15/h5-10H,3-4,11-12H2,1-2H3
InChIKeyAPASDIPMJUVYMV-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.06
Rot. Bonds5

About 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile

1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100793534) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100793534
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCCCCn1c(C#N)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C17H20N2/c1-3-4-11-19-16(9-10-17(19)13-18)12-15-7-5-14(2)6-8-15/h5-10H,3-4,11-12H2,1-2H3
InChIKeyAPASDIPMJUVYMV-UHFFFAOYSA-N
XLogP4.06
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-dibutylpyrrole-2-carbonitrile
CID 100793160
5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile
CID 100792772
5-benzyl-1-butyl-2,3-dimethylpyrrole
CID 10681586
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
CID 100775495
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
1-butyl-6-methoxy-4-methyl-5-[(4-methylphenyl)diazenyl]-2-oxopyridine-3-carbonitrile;copper;hydrate
CID 162491005
9-butyl-2,7-dimethylcarbazole
CID 129212268
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100793534) is 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is CCCCn1c(C#N)ccc1Cc1ccc(C)cc1.
What is the InChIKey of 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is APASDIPMJUVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-3-4-11-19-16(9-10-17(19)13-18)12-15-7-5-14(2)6-8-15/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 252.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100793534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).