3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile

C12H19N3 — CID 115254569

IUPAC3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
SMILESCC(C)C(C#N)CN(C)Cc1cc[nH]c1
InChIInChI=1S/C12H19N3/c1-10(2)12(6-13)9-15(3)8-11-4-5-14-7-11/h4-5,7,10,12,14H,8-9H2,1-3H3
InChIKeyMCAFYAXYMXFLQM-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile

3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile (PubChem CID 115254569) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
PubChem CID115254569
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
SMILESCC(C)C(C#N)CN(C)Cc1cc[nH]c1
InChIInChI=1S/C12H19N3/c1-10(2)12(6-13)9-15(3)8-11-4-5-14-7-11/h4-5,7,10,12,14H,8-9H2,1-3H3
InChIKeyMCAFYAXYMXFLQM-UHFFFAOYSA-N
XLogP2.24
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
CID 116931700
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-methyl-2-[[methyl(4-methylpentyl)amino]methyl]butanenitrile
CID 115254673
3-methyl-2-[[methyl(1H-pyrrol-2-yl)amino]methyl]butanenitrile
CID 115254376
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684
2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
CID 116913716
3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
CID 115137792
3-methyl-2-[[methyl(pentyl)amino]methyl]butanenitrile
CID 115254672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile (CID 115254569) is 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile is CC(C)C(C#N)CN(C)Cc1cc[nH]c1.
What is the InChIKey of 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile?
The InChIKey is MCAFYAXYMXFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-10(2)12(6-13)9-15(3)8-11-4-5-14-7-11/h4-5,7,10,12,14H,8-9H2,1-3H3.
What are the key properties of 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile?
3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile has a molecular weight of 205.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile is sourced from PubChem (CID 115254569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).