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

C18H18Cl3N3 — CID 54758337

IUPAC(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl3N3/c1-10(2)17(22)18-23-15-7-13(20)14(21)8-16(15)24(18)9-11-3-5-12(19)6-4-11/h3-8,10,17H,9,22H2,1-2H3/t17-/m0/s1
InChIKeyLZUPETXUTFQSOZ-KRWDZBQOSA-N
MW382.72 g/mol
LogP5.70
Rot. Bonds4

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

(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine (PubChem CID 54758337) has the molecular formula C18H18Cl3N3 and a molecular weight of 382.72 g/mol. Its IUPAC name is (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
PubChem CID54758337
Molecular FormulaC18H18Cl3N3
Molecular Weight382.72 g/mol
Exact Mass381.06
IUPAC Name(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl3N3/c1-10(2)17(22)18-23-15-7-13(20)14(21)8-16(15)24(18)9-11-3-5-12(19)6-4-11/h3-8,10,17H,9,22H2,1-2H3/t17-/m0/s1
InChIKeyLZUPETXUTFQSOZ-KRWDZBQOSA-N
XLogP5.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.72
LogP ≤ 55.70
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]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine (CID 54758337) is (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine is CC(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]-2-methylpropan-1-amine?
The InChIKey is LZUPETXUTFQSOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18Cl3N3/c1-10(2)17(22)18-23-15-7-13(20)14(21)8-16(15)24(18)9-11-3-5-12(19)6-4-11/h3-8,10,17H,9,22H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 382.72 g/mol, XLogP of 5.70, 4 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]-2-methylpropan-1-amine is sourced from PubChem (CID 54758337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).