2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile

C8H12N4 — CID 130502394

IUPAC2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile
SMILESCc1nc([C@H](C)N)cn1CC#N
InChIInChI=1S/C8H12N4/c1-6(10)8-5-12(4-3-9)7(2)11-8/h5-6H,4,10H2,1-2H3/t6-/m0/s1
InChIKeyYHCWNBFQTOBKAU-LURJTMIESA-N
MW164.21 g/mol
LogP0.73
Rot. Bonds2

About 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile

2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile (PubChem CID 130502394) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile
PubChem CID130502394
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile
SMILESCc1nc([C@H](C)N)cn1CC#N
InChIInChI=1S/C8H12N4/c1-6(10)8-5-12(4-3-9)7(2)11-8/h5-6H,4,10H2,1-2H3/t6-/m0/s1
InChIKeyYHCWNBFQTOBKAU-LURJTMIESA-N
XLogP0.73
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-fluorophenyl)methyl]-2-methylimidazol-4-yl]ethanamine
CID 114265923
1-[1-[(5-fluoro-3-pyridinyl)methyl]-2-methylimidazol-4-yl]ethanamine
CID 114265918
(1R)-1-[1-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]ethanamine
CID 114265955
(1S)-1-(1,2-diethylimidazol-4-yl)ethanamine
CID 130502437
2-methyl-4-propan-2-yl-1-propylimidazole
CID 58592748
2-(4-propan-2-ylimidazol-1-yl)acetonitrile
CID 163393413
1-(5,7-dimethylimidazo[1,2-c]pyrimidin-2-yl)ethanamine
CID 84662728
2-[6-[(1R)-1-aminoethyl]-3-pyridinyl]acetonitrile
CID 131186130
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 82024969
1-(5H-imidazo[1,2-b]pyrazol-2-yl)ethanamine
CID 82417456
(1R)-1-[1-[(4-chlorophenyl)methyl]-2-ethylimidazol-4-yl]ethanamine
CID 114266059
1-ethyl-2-methylimidazole-4-carbonitrile
CID 139989602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile (CID 130502394) is 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile is Cc1nc([C@H](C)N)cn1CC#N.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile?
The InChIKey is YHCWNBFQTOBKAU-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4/c1-6(10)8-5-12(4-3-9)7(2)11-8/h5-6H,4,10H2,1-2H3/t6-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile?
2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-2-methylimidazol-1-yl]acetonitrile is sourced from PubChem (CID 130502394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).