2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile

C15H17N3 — CID 107803182

IUPAC2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
SMILESCCn1ccc(CNc2cccc(C)c2C#N)c1
InChIInChI=1S/C15H17N3/c1-3-18-8-7-13(11-18)10-17-15-6-4-5-12(2)14(15)9-16/h4-8,11,17H,3,10H2,1-2H3
InChIKeyVXXHLFHHARJFSL-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.30
Rot. Bonds4

About 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile

2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile (PubChem CID 107803182) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
PubChem CID107803182
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
SMILESCCn1ccc(CNc2cccc(C)c2C#N)c1
InChIInChI=1S/C15H17N3/c1-3-18-8-7-13(11-18)10-17-15-6-4-5-12(2)14(15)9-16/h4-8,11,17H,3,10H2,1-2H3
InChIKeyVXXHLFHHARJFSL-UHFFFAOYSA-N
XLogP3.30
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
N-[(1-ethylpyrrol-3-yl)methyl]-2-iodoaniline
CID 66398837
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
5-[(1-ethylpyrrol-3-yl)methylamino]naphthalen-1-ol
CID 66416710
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-6-methylbenzonitrile
CID 107804385

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile (CID 107803182) is 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile is CCn1ccc(CNc2cccc(C)c2C#N)c1.
What is the InChIKey of 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile?
The InChIKey is VXXHLFHHARJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-3-18-8-7-13(11-18)10-17-15-6-4-5-12(2)14(15)9-16/h4-8,11,17H,3,10H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile?
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107803182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).