2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile

C9H13N3 — CID 115130274

IUPAC2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc[nH]1
InChIInChI=1S/C9H13N3/c1-8(6-10)12(2)7-9-4-3-5-11-9/h3-5,8,11H,7H2,1-2H3
InChIKeyXLJUOHFSJMTVSZ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.36
Rot. Bonds3

About 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile

2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile (PubChem CID 115130274) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile
PubChem CID115130274
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile
SMILESCC(C#N)N(C)Cc1ccc[nH]1
InChIInChI=1S/C9H13N3/c1-8(6-10)12(2)7-9-4-3-5-11-9/h3-5,8,11H,7H2,1-2H3
InChIKeyXLJUOHFSJMTVSZ-UHFFFAOYSA-N
XLogP1.36
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylpyrrole
CID 12489
N-methyl-1-(pyridin-2-yl)methanamine
CID 88757
2,4-Dimethylpyrrole
CID 39539
dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
Pyrrole-2-carbonitrile
CID 138277
(2-Aminoethyl)(pyridin-2-ylmethyl)amine
CID 12677274
2-Ethylpyrrole
CID 137075
1H-Pyrrole-2-methanamine, N-(phenylmethyl)-
CID 413448
N-methyl,N-(benzyl),N-(pyrrol-2-ylmethyl)amine
CID 11805737
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
2-(Pyrrolidin-2-yl)pyridine
CID 2771659
alpha-Nicotine
CID 212128

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile (CID 115130274) is 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile is CC(C#N)N(C)Cc1ccc[nH]1.
What is the InChIKey of 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile?
The InChIKey is XLJUOHFSJMTVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8(6-10)12(2)7-9-4-3-5-11-9/h3-5,8,11H,7H2,1-2H3.
What are the key properties of 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile?
2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrrol-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 115130274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).