(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine

C43H40N6O — CID 157206160

IUPAC(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
SMILESCOc1ccccc1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1.C[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O.C21H19N3/c1-15(23)16-10-11-21-20(13-16)24-14-25(21)18-7-5-6-17(12-18)19-8-3-4-9-22(19)26-2;1-15(22)17-10-11-21-20(13-17)23-14-24(21)19-9-5-8-18(12-19)16-6-3-2-4-7-16/h3-15H,23H2,1-2H3;2-15H,22H2,1H3/t2*15-/m00/s1
InChIKeyARJPXIARTUGUDC-HJIBXMCBSA-N
MW656.83 g/mol
LogP9.43
Rot. Bonds7

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

(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine (PubChem CID 157206160) has the molecular formula C43H40N6O and a molecular weight of 656.83 g/mol. Its IUPAC name is (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
PubChem CID157206160
Molecular FormulaC43H40N6O
Molecular Weight656.83 g/mol
Exact Mass656.33
IUPAC Name(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
SMILESCOc1ccccc1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1.C[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O.C21H19N3/c1-15(23)16-10-11-21-20(13-16)24-14-25(21)18-7-5-6-17(12-18)19-8-3-4-9-22(19)26-2;1-15(22)17-10-11-21-20(13-17)23-14-24(21)19-9-5-8-18(12-19)16-6-3-2-4-7-16/h3-15H,23H2,1-2H3;2-15H,22H2,1H3/t2*15-/m00/s1
InChIKeyARJPXIARTUGUDC-HJIBXMCBSA-N
XLogP9.43
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67096152
1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
CID 16660556
1-[1-[3-(4-fluoro-2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 16661482
(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 67152123
[2-[3-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]phenyl]phenyl] carbamate
CID 69023101
1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 16659568
(1S)-1-[1-[3-(2-chloro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67096101
(1R)-1-[1-[3-(3-chloro-2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67095940
N-[(1R)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethyl]acetamide
CID 67096012
(1R)-1-[1-[3-(2,3-difluoro-6-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67096003
1-[1-[3-(2,3-dimethoxyphenyl)phenyl]benzimidazol-5-yl]ethanol
CID 24768673
(1S)-1-[1-[3-(2-piperazin-1-ylphenyl)phenyl]benzimidazol-5-yl]ethanamine
CID 67095861

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine (CID 157206160) is (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine is COc1ccccc1-c1cccc(-n2cnc3cc([C@H](C)N)ccc32)c1.C[C@H](N)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine?
The InChIKey is ARJPXIARTUGUDC-HJIBXMCBSA-N. The full InChI is InChI=1S/C22H21N3O.C21H19N3/c1-15(23)16-10-11-21-20(13-16)24-14-25(21)18-7-5-6-17(12-18)19-8-3-4-9-22(19)26-2;1-15(22)17-10-11-21-20(13-17)23-14-24(21)19-9-5-8-18(12-19)16-6-3-2-4-7-16/h3-15H,23H2,1-2H3;2-15H,22H2,1H3/t2*15-/m00/s1.
What are the key properties of (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine?
(1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine has a molecular weight of 656.83 g/mol, XLogP of 9.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[3-(2-methoxyphenyl)phenyl]benzimidazol-5-yl]ethanamine;(1S)-1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine is sourced from PubChem (CID 157206160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).