5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile

C16H14BrN3 — CID 114894142

IUPAC5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1cccc2c1CCNC2
InChIInChI=1S/C16H14BrN3/c17-13-4-5-15(12(8-13)9-18)20-16-3-1-2-11-10-19-7-6-14(11)16/h1-5,8,19-20H,6-7,10H2
InChIKeyUCTIYILIVJJEPW-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile

5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile (PubChem CID 114894142) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
PubChem CID114894142
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1cccc2c1CCNC2
InChIInChI=1S/C16H14BrN3/c17-13-4-5-15(12(8-13)9-18)20-16-3-1-2-11-10-19-7-6-14(11)16/h1-5,8,19-20H,6-7,10H2
InChIKeyUCTIYILIVJJEPW-UHFFFAOYSA-N
XLogP3.71
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
CID 114905668
2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyridine-3-carbonitrile
CID 80554704
4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyridine-2-carbonitrile
CID 80554473
3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80554328
4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile
CID 106596110
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
CID 105357850
4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide
CID 80554550
N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 114401771
N-(1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 80548130
5-bromo-2-[2-(difluoromethoxy)anilino]benzonitrile
CID 114890442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile (CID 114894142) is 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile is N#Cc1cc(Br)ccc1Nc1cccc2c1CCNC2.
What is the InChIKey of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The InChIKey is UCTIYILIVJJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-13-4-5-15(12(8-13)9-18)20-16-3-1-2-11-10-19-7-6-14(11)16/h1-5,8,19-20H,6-7,10H2.
What are the key properties of 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile has a molecular weight of 328.21 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile is sourced from PubChem (CID 114894142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).