2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile

C15H25N3 — CID 66404601

IUPAC2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
SMILESCC(C)CNCc1ccn(CCC(C)(C)C#N)c1
InChIInChI=1S/C15H25N3/c1-13(2)9-17-10-14-5-7-18(11-14)8-6-15(3,4)12-16/h5,7,11,13,17H,6,8-10H2,1-4H3
InChIKeyWPVDCJPTDCZSMZ-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.17
Rot. Bonds7

About 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile

2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile (PubChem CID 66404601) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
PubChem CID66404601
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
SMILESCC(C)CNCc1ccn(CCC(C)(C)C#N)c1
InChIInChI=1S/C15H25N3/c1-13(2)9-17-10-14-5-7-18(11-14)8-6-15(3,4)12-16/h5,7,11,13,17H,6,8-10H2,1-4H3
InChIKeyWPVDCJPTDCZSMZ-UHFFFAOYSA-N
XLogP3.17
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
CID 106713558
4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 66406037
2,2-dimethyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanoic acid
CID 79620778
2,2-dimethyl-4-[2-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile
CID 66402687
N-[[1-(methoxymethyl)pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66404189
2-methyl-N-[[1-(2-methylbutyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66406832
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097038
6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106714533
N-[[1-[2-(3-methoxypropoxy)ethyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 103181735
N-methyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanamide
CID 66406621
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750
4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 66403989

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile (CID 66404601) is 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile is CC(C)CNCc1ccn(CCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile?
The InChIKey is WPVDCJPTDCZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-13(2)9-17-10-14-5-7-18(11-14)8-6-15(3,4)12-16/h5,7,11,13,17H,6,8-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile?
2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile has a molecular weight of 247.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 66404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).