2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile

C13H14N4O — CID 107470126

IUPAC2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1-n1cncc1[C@@H](C)N
InChIInChI=1S/C13H14N4O/c1-9(15)11-7-16-8-17(11)13-10(6-14)4-3-5-12(13)18-2/h3-5,7-9H,15H2,1-2H3/t9-/m1/s1
InChIKeyOPFJXRYZKAQNTQ-SECBINFHSA-N
MW242.28 g/mol
LogP1.77
Rot. Bonds3

About 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile

2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile (PubChem CID 107470126) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile
PubChem CID107470126
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1-n1cncc1[C@@H](C)N
InChIInChI=1S/C13H14N4O/c1-9(15)11-7-16-8-17(11)13-10(6-14)4-3-5-12(13)18-2/h3-5,7-9H,15H2,1-2H3/t9-/m1/s1
InChIKeyOPFJXRYZKAQNTQ-SECBINFHSA-N
XLogP1.77
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile?
The IUPAC name of 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile (CID 107470126) is 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile?
The canonical SMILES for 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile is COc1cccc(C#N)c1-n1cncc1[C@@H](C)N.
What is the InChIKey of 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile?
The InChIKey is OPFJXRYZKAQNTQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(15)11-7-16-8-17(11)13-10(6-14)4-3-5-12(13)18-2/h3-5,7-9H,15H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile?
2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 107470126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).