2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile

C12H20N4 — CID 106720101

IUPAC2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCCC(C#N)n1cnc(CNCC(C)C)c1
InChIInChI=1S/C12H20N4/c1-4-12(5-13)16-8-11(15-9-16)7-14-6-10(2)3/h8-10,12,14H,4,6-7H2,1-3H3
InChIKeyXZZLQJUVTHBTRV-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.10
Rot. Bonds6

About 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile

2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile (PubChem CID 106720101) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile
PubChem CID106720101
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCCC(C#N)n1cnc(CNCC(C)C)c1
InChIInChI=1S/C12H20N4/c1-4-12(5-13)16-8-11(15-9-16)7-14-6-10(2)3/h8-10,12,14H,4,6-7H2,1-3H3
InChIKeyXZZLQJUVTHBTRV-UHFFFAOYSA-N
XLogP2.10
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile?
The IUPAC name of 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile (CID 106720101) is 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile is CCC(C#N)n1cnc(CNCC(C)C)c1.
What is the InChIKey of 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile?
The InChIKey is XZZLQJUVTHBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-4-12(5-13)16-8-11(15-9-16)7-14-6-10(2)3/h8-10,12,14H,4,6-7H2,1-3H3.
What are the key properties of 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile?
2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropylamino)methyl]imidazol-1-yl]butanenitrile is sourced from PubChem (CID 106720101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).