1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine

C40H38BrN5 — CID 157194095

IUPAC1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine
SMILESNCCc1cccnc1Br.[H]N=C(c1ccccc1)c1ccccc1.c1ccc(C(c2ccccc2)N2CCc3cccnc32)cc1
InChIInChI=1S/C20H18N2.C13H11N.C7H9BrN2/c1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)22-15-13-18-12-7-14-21-20(18)22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-6(3-4-9)2-1-5-10-7/h1-12,14,19H,13,15H2;1-10,14H;1-2,5H,3-4,9H2
InChIKeyAQAPALAIHIAAGY-UHFFFAOYSA-N
MW668.68 g/mol
LogP8.68
Rot. Bonds7

About 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine

1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine (PubChem CID 157194095) has the molecular formula C40H38BrN5 and a molecular weight of 668.68 g/mol. Its IUPAC name is 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine.

Molecular Properties

Compound Name1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine
PubChem CID157194095
Molecular FormulaC40H38BrN5
Molecular Weight668.68 g/mol
Exact Mass667.23
IUPAC Name1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine
SMILESNCCc1cccnc1Br.[H]N=C(c1ccccc1)c1ccccc1.c1ccc(C(c2ccccc2)N2CCc3cccnc32)cc1
InChIInChI=1S/C20H18N2.C13H11N.C7H9BrN2/c1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)22-15-13-18-12-7-14-21-20(18)22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-6(3-4-9)2-1-5-10-7/h1-12,14,19H,13,15H2;1-10,14H;1-2,5H,3-4,9H2
InChIKeyAQAPALAIHIAAGY-UHFFFAOYSA-N
XLogP8.68
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-[(4-Bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine
CID 46926608
N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
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(1R)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
CID 69140654
(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
CID 69140657
5-Bromo-2-(4-fluorophenyl)-3-pyridin-4-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-amine
CID 70222423
N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine
CID 134850253
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N-[1-(4-bromophenyl)-2-phenylethyl]-2-pyridinamine
CID 3092272
7-(4-bromophenyl)-N-(3,3-diphenylpropyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3626361
2-(4-Bromophenyl)-5-piperidin-1-ylindolizine
CID 91743650
N-(1-benzylpiperidin-4-yl)-6-(5-bromo-3-pyridinyl)-2-phenylpyrimidin-4-amine
CID 4548883
6-((S)-2-Amino-3-phenylpropylamino)-3-bromo-2-(4-pyridyl)pyridine
CID 15896322

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine?
The IUPAC name of 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine (CID 157194095) is 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine.
What is the SMILES notation for 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine?
The canonical SMILES for 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine is NCCc1cccnc1Br.[H]N=C(c1ccccc1)c1ccccc1.c1ccc(C(c2ccccc2)N2CCc3cccnc32)cc1.
What is the InChIKey of 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine?
The InChIKey is AQAPALAIHIAAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2.C13H11N.C7H9BrN2/c1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)22-15-13-18-12-7-14-21-20(18)22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7-6(3-4-9)2-1-5-10-7/h1-12,14,19H,13,15H2;1-10,14H;1-2,5H,3-4,9H2.
What are the key properties of 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine?
1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine has a molecular weight of 668.68 g/mol, XLogP of 8.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine;2-(2-bromo-3-pyridinyl)ethanamine;diphenylmethanimine is sourced from PubChem (CID 157194095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).