5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline

C12H14ClN3 — CID 62352131

IUPAC5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
SMILESCc1ncn(Cc2ccc(Cl)cc2N)c1C
InChIInChI=1S/C12H14ClN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyWIXSDLUWONVGTQ-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.78
Rot. Bonds2

About 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline

5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline (PubChem CID 62352131) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
PubChem CID62352131
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
SMILESCc1ncn(Cc2ccc(Cl)cc2N)c1C
InChIInChI=1S/C12H14ClN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyWIXSDLUWONVGTQ-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline
CID 64768036
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62101913
3-[(2-amino-4-chlorophenyl)methyl]quinazolin-4-one
CID 62101578
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
1-[(2-amino-4-chlorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63206023
3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55036937
1-[(2-amino-4-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130605
1-[(2,3-dichlorophenyl)methyl]-4,5-dimethylimidazole
CID 107091792
3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 62351267
3-[(2-amino-5-chlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 79583206
[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-yl]methanamine
CID 62441968

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline (CID 62352131) is 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline is Cc1ncn(Cc2ccc(Cl)cc2N)c1C.
What is the InChIKey of 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline?
The InChIKey is WIXSDLUWONVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline?
5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline has a molecular weight of 235.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 62352131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).