5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine

C18H16ClN3O2 — CID 650427

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O2/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12/h2-8,10H,9,11H2,1H3,(H,20,21)
InChIKeyPYKGNVZZYXIHGE-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.08
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine

5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine (PubChem CID 650427) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
PubChem CID650427
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O2/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12/h2-8,10H,9,11H2,1H3,(H,20,21)
InChIKeyPYKGNVZZYXIHGE-UHFFFAOYSA-N
XLogP4.08
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine (CID 650427) is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine is Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine?
The InChIKey is PYKGNVZZYXIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12/h2-8,10H,9,11H2,1H3,(H,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine?
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine has a molecular weight of 341.80 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 650427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).