2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile

C11H17N3 — CID 116913716

IUPAC2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc[nH]c1)N(C)C
InChIInChI=1S/C11H17N3/c1-4-9(7-12)11(14(2)3)10-5-6-13-8-10/h5-6,8-9,11,13H,4H2,1-3H3
InChIKeyVBLBYSXUVWDELB-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.17
Rot. Bonds4

About 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile

2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile (PubChem CID 116913716) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
PubChem CID116913716
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc[nH]c1)N(C)C
InChIInChI=1S/C11H17N3/c1-4-9(7-12)11(14(2)3)10-5-6-13-8-10/h5-6,8-9,11,13H,4H2,1-3H3
InChIKeyVBLBYSXUVWDELB-UHFFFAOYSA-N
XLogP2.17
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913691
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
N,N,2-trimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116905378
2-[dimethylamino(pyridin-2-yl)methyl]butanenitrile
CID 116913747
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
CID 115254569
3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
CID 116931700
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913696
3-(dimethylamino)-2-ethylpentanenitrile
CID 116913659
(3R)-3-amino-3-(1H-pyrrol-3-yl)propanenitrile
CID 130648574
2-(2,4-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834301

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile?
The IUPAC name of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile (CID 116913716) is 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile?
The canonical SMILES for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile is CCC(C#N)C(c1cc[nH]c1)N(C)C.
What is the InChIKey of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile?
The InChIKey is VBLBYSXUVWDELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-4-9(7-12)11(14(2)3)10-5-6-13-8-10/h5-6,8-9,11,13H,4H2,1-3H3.
What are the key properties of 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile?
2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile has a molecular weight of 191.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile is sourced from PubChem (CID 116913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).