3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile

C16H18N4O — CID 114719865

IUPAC3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1cncc1C(N)C1CCOC1
InChIInChI=1S/C16H18N4O/c1-11-2-3-12(7-17)6-14(11)20-10-19-8-15(20)16(18)13-4-5-21-9-13/h2-3,6,8,10,13,16H,4-5,9,18H2,1H3
InChIKeyYHITWGQODHNWGB-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.09
Rot. Bonds3

About 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile

3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile (PubChem CID 114719865) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile
PubChem CID114719865
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1cncc1C(N)C1CCOC1
InChIInChI=1S/C16H18N4O/c1-11-2-3-12(7-17)6-14(11)20-10-19-8-15(20)16(18)13-4-5-21-9-13/h2-3,6,8,10,13,16H,4-5,9,18H2,1H3
InChIKeyYHITWGQODHNWGB-UHFFFAOYSA-N
XLogP2.09
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile (CID 114719865) is 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1cncc1C(N)C1CCOC1.
What is the InChIKey of 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile?
The InChIKey is YHITWGQODHNWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-2-3-12(7-17)6-14(11)20-10-19-8-15(20)16(18)13-4-5-21-9-13/h2-3,6,8,10,13,16H,4-5,9,18H2,1H3.
What are the key properties of 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile?
3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 114719865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).