3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline

C16H14IN3 — CID 65477799

IUPAC3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1cccc(-c2nccn2Cc2ccc(I)cc2)c1
InChIInChI=1S/C16H14IN3/c17-14-6-4-12(5-7-14)11-20-9-8-19-16(20)13-2-1-3-15(18)10-13/h1-10H,11,18H2
InChIKeyVYCMHGVLNNXQQP-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.79
Rot. Bonds3

About 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline

3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline (PubChem CID 65477799) has the molecular formula C16H14IN3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline.

Molecular Properties

Compound Name3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline
PubChem CID65477799
Molecular FormulaC16H14IN3
Molecular Weight375.21 g/mol
Exact Mass375.02
IUPAC Name3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1cccc(-c2nccn2Cc2ccc(I)cc2)c1
InChIInChI=1S/C16H14IN3/c17-14-6-4-12(5-7-14)11-20-9-8-19-16(20)13-2-1-3-15(18)10-13/h1-10H,11,18H2
InChIKeyVYCMHGVLNNXQQP-UHFFFAOYSA-N
XLogP3.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline?
The IUPAC name of 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline (CID 65477799) is 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline.
What is the SMILES notation for 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline?
The canonical SMILES for 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline is Nc1cccc(-c2nccn2Cc2ccc(I)cc2)c1.
What is the InChIKey of 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline?
The InChIKey is VYCMHGVLNNXQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3/c17-14-6-4-12(5-7-14)11-20-9-8-19-16(20)13-2-1-3-15(18)10-13/h1-10H,11,18H2.
What are the key properties of 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline?
3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline has a molecular weight of 375.21 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline is sourced from PubChem (CID 65477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).