3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one

C13H14ClN3O — CID 117414134

IUPAC3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one
SMILESCc1nccn1-c1ccc(C(=O)CCN)cc1Cl
InChIInChI=1S/C13H14ClN3O/c1-9-16-6-7-17(9)12-3-2-10(8-11(12)14)13(18)4-5-15/h2-3,6-8H,4-5,15H2,1H3
InChIKeyHMLWJSAVQAPURJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.37
Rot. Bonds4

About 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one

3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one (PubChem CID 117414134) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one
PubChem CID117414134
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one
SMILESCc1nccn1-c1ccc(C(=O)CCN)cc1Cl
InChIInChI=1S/C13H14ClN3O/c1-9-16-6-7-17(9)12-3-2-10(8-11(12)14)13(18)4-5-15/h2-3,6-8H,4-5,15H2,1H3
InChIKeyHMLWJSAVQAPURJ-UHFFFAOYSA-N
XLogP2.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one (CID 117414134) is 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one is Cc1nccn1-c1ccc(C(=O)CCN)cc1Cl.
What is the InChIKey of 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one?
The InChIKey is HMLWJSAVQAPURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-16-6-7-17(9)12-3-2-10(8-11(12)14)13(18)4-5-15/h2-3,6-8H,4-5,15H2,1H3.
What are the key properties of 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one?
3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one has a molecular weight of 263.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 117414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).