(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine

C22H20ClN3O — CID 67096101

IUPAC(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESCOc1cccc(Cl)c1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1
InChIInChI=1S/C22H20ClN3O/c1-14(24)15-9-10-20-19(12-15)25-13-26(20)17-6-3-5-16(11-17)22-18(23)7-4-8-21(22)27-2/h3-14H,24H2,1-2H3/t14-/m0/s1
InChIKeyKWLIBQUJFONRSM-AWEZNQCLSA-N
MW377.88 g/mol
LogP5.37
Rot. Bonds4

About (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine

(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine (PubChem CID 67096101) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
PubChem CID67096101
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
SMILESCOc1cccc(Cl)c1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1
InChIInChI=1S/C22H20ClN3O/c1-14(24)15-9-10-20-19(12-15)25-13-26(20)17-6-3-5-16(11-17)22-18(23)7-4-8-21(22)27-2/h3-14H,24H2,1-2H3/t14-/m0/s1
InChIKeyKWLIBQUJFONRSM-AWEZNQCLSA-N
XLogP5.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine (CID 67096101) is (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine is COc1cccc(Cl)c1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1.
What is the InChIKey of (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine?
The InChIKey is KWLIBQUJFONRSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-14(24)15-9-10-20-19(12-15)25-13-26(20)17-6-3-5-16(11-17)22-18(23)7-4-8-21(22)27-2/h3-14H,24H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine?
(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine has a molecular weight of 377.88 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine is sourced from PubChem (CID 67096101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).