4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile

C9H13N3 — CID 116955311

IUPAC4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile
SMILESCNC(CCC#N)c1cc[nH]c1
InChIInChI=1S/C9H13N3/c1-11-9(3-2-5-10)8-4-6-12-7-8/h4,6-7,9,11-12H,2-3H2,1H3
InChIKeyJPWZRHKCILUIGG-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.58
Rot. Bonds4

About 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile

4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile (PubChem CID 116955311) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile
PubChem CID116955311
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile
SMILESCNC(CCC#N)c1cc[nH]c1
InChIInChI=1S/C9H13N3/c1-11-9(3-2-5-10)8-4-6-12-7-8/h4,6-7,9,11-12H,2-3H2,1H3
InChIKeyJPWZRHKCILUIGG-UHFFFAOYSA-N
XLogP1.58
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116949458
N-methyl-1-(1H-pyrrol-3-yl)ethane-1,2-diamine
CID 116855697
N-methyl-4-piperazin-1-yl-1-(1H-pyrrol-3-yl)butan-1-amine
CID 116957135
4-(2,3-dihydro-1H-inden-5-yl)-4-(methylamino)butanenitrile
CID 116955267
4-(4-cyclohexylphenyl)-4-(methylamino)butanenitrile
CID 116955276
(3R)-3-amino-3-(1H-pyrrol-3-yl)propanenitrile
CID 130648574
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272
1-N,2-dimethyl-1-(1H-pyrrol-3-yl)propane-1,2-diamine
CID 116948256
N-methyl-3-piperazin-1-yl-1-(1H-pyrrol-3-yl)butan-1-amine
CID 116960921
4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
CID 116955362
4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)butanenitrile
CID 116955312
N-methyl-2-(1H-pyrrol-3-yl)butan-1-amine
CID 116964699

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile?
The IUPAC name of 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile (CID 116955311) is 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile.
What is the SMILES notation for 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile?
The canonical SMILES for 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile is CNC(CCC#N)c1cc[nH]c1.
What is the InChIKey of 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile?
The InChIKey is JPWZRHKCILUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-11-9(3-2-5-10)8-4-6-12-7-8/h4,6-7,9,11-12H,2-3H2,1H3.
What are the key properties of 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile?
4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-4-(1H-pyrrol-3-yl)butanenitrile is sourced from PubChem (CID 116955311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).