2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline

C16H13Cl2N3 — CID 43229402

IUPAC2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
SMILESClc1ccc(Cl)c(NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C16H13Cl2N3/c17-13-3-6-15(18)16(9-13)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2
InChIKeyMIAKVRIITVTZAV-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.79
Rot. Bonds4

About 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline

2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline (PubChem CID 43229402) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
PubChem CID43229402
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
SMILESClc1ccc(Cl)c(NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C16H13Cl2N3/c17-13-3-6-15(18)16(9-13)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2
InChIKeyMIAKVRIITVTZAV-UHFFFAOYSA-N
XLogP4.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The IUPAC name of 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline (CID 43229402) is 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline is Clc1ccc(Cl)c(NCc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The InChIKey is MIAKVRIITVTZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c17-13-3-6-15(18)16(9-13)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2.
What are the key properties of 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline has a molecular weight of 318.21 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 43229402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).