(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine

C16H14Cl3N3 — CID 54758434

IUPAC(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
SMILESC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3N3/c1-9(20)16-21-14-6-12(18)13(19)7-15(14)22(16)8-10-2-4-11(17)5-3-10/h2-7,9H,8,20H2,1H3/t9-/m0/s1
InChIKeyPNOYZMBGLQRSAA-VIFPVBQESA-N
MW354.67 g/mol
LogP5.06
Rot. Bonds3

About (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine

(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine (PubChem CID 54758434) has the molecular formula C16H14Cl3N3 and a molecular weight of 354.67 g/mol. Its IUPAC name is (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
PubChem CID54758434
Molecular FormulaC16H14Cl3N3
Molecular Weight354.67 g/mol
Exact Mass353.03
IUPAC Name(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
SMILESC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3N3/c1-9(20)16-21-14-6-12(18)13(19)7-15(14)22(16)8-10-2-4-11(17)5-3-10/h2-7,9H,8,20H2,1H3/t9-/m0/s1
InChIKeyPNOYZMBGLQRSAA-VIFPVBQESA-N
XLogP5.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine?
The IUPAC name of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine (CID 54758434) is (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine.
What is the SMILES notation for (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine?
The canonical SMILES for (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine is C[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine?
The InChIKey is PNOYZMBGLQRSAA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14Cl3N3/c1-9(20)16-21-14-6-12(18)13(19)7-15(14)22(16)8-10-2-4-11(17)5-3-10/h2-7,9H,8,20H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine?
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine has a molecular weight of 354.67 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 54758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).