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

C12H20N4 — CID 62221300

IUPAC4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCC(C)(C)NCc1nccn1CCCC#N
InChIInChI=1S/C12H20N4/c1-12(2,3)15-10-11-14-7-9-16(11)8-5-4-6-13/h7,9,15H,4-5,8,10H2,1-3H3
InChIKeyFLNCJNJVQSGYKD-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.07
Rot. Bonds5

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

4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile (PubChem CID 62221300) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile
PubChem CID62221300
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCC(C)(C)NCc1nccn1CCCC#N
InChIInChI=1S/C12H20N4/c1-12(2,3)15-10-11-14-7-9-16(11)8-5-4-6-13/h7,9,15H,4-5,8,10H2,1-3H3
InChIKeyFLNCJNJVQSGYKD-UHFFFAOYSA-N
XLogP2.07
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile
CID 90427770
2-methyl-N-[[1-(4,4,4-trifluorobutyl)imidazol-2-yl]methyl]propan-2-amine
CID 113326667
N-[[1-(3-ethylsulfonylpropyl)imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 65097886
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]pentanenitrile
CID 66402231
2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 62223247
2-methyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]propan-2-amine
CID 62221649
2-methyl-N-[[1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222724
2-methyl-N-[[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]methyl]propan-2-amine
CID 82891583
N-[[1-(2-ethoxyethyl)imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62222189
N-[[1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62221842
5-[2-(ethylaminomethyl)imidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65255371
3-methyl-N-[(1-propylimidazol-2-yl)methyl]pentan-3-amine
CID 106328036

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile (CID 62221300) is 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile is CC(C)(C)NCc1nccn1CCCC#N.
What is the InChIKey of 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile?
The InChIKey is FLNCJNJVQSGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-12(2,3)15-10-11-14-7-9-16(11)8-5-4-6-13/h7,9,15H,4-5,8,10H2,1-3H3.
What are the key properties of 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile?
4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile is sourced from PubChem (CID 62221300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).