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

C11H17N3 — CID 116960694

IUPAC3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
SMILESCNC(c1ccc[nH]1)C(C#N)C(C)C
InChIInChI=1S/C11H17N3/c1-8(2)9(7-12)11(13-3)10-5-4-6-14-10/h4-6,8-9,11,13-14H,1-3H3
InChIKeyMLMBLMRUQNICDG-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.07
Rot. Bonds4

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

3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile (PubChem CID 116960694) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
PubChem CID116960694
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
SMILESCNC(c1ccc[nH]1)C(C#N)C(C)C
InChIInChI=1S/C11H17N3/c1-8(2)9(7-12)11(13-3)10-5-4-6-14-10/h4-6,8-9,11,13-14H,1-3H3
InChIKeyMLMBLMRUQNICDG-UHFFFAOYSA-N
XLogP2.07
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-dimethyl-1-(1H-pyrrol-2-yl)propane-1,3-diamine
CID 116948725
3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
CID 116957911
N-methyl-2-piperazin-1-yl-1-(1H-pyrrol-2-yl)propan-1-amine
CID 116960982
2-(1-iodoethyl)-1H-pyrrole
CID 152827752
2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile
CID 10397008
2-(ethylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816713
1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine
CID 116948881
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
2-(2-oxo-1H-pyridin-3-yl)propanenitrile
CID 171567137
4-(dimethylamino)-4-(1H-pyrrol-2-yl)butanenitrile
CID 116910082
2-(cyclopentylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816919

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile (CID 116960694) is 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile is CNC(c1ccc[nH]1)C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile?
The InChIKey is MLMBLMRUQNICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-8(2)9(7-12)11(13-3)10-5-4-6-14-10/h4-6,8-9,11,13-14H,1-3H3.
What are the key properties of 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile?
3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile has a molecular weight of 191.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile is sourced from PubChem (CID 116960694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).