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

C16H14BrN3 — CID 114905668

IUPAC4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc2c1CCNC2
InChIInChI=1S/C16H14BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-5,8,19-20H,6-7,10H2
InChIKeyFCZXYXNCBCDILO-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.71
Rot. Bonds2

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

4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile (PubChem CID 114905668) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
PubChem CID114905668
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc2c1CCNC2
InChIInChI=1S/C16H14BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-5,8,19-20H,6-7,10H2
InChIKeyFCZXYXNCBCDILO-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile (CID 114905668) is 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile is N#Cc1ccc(Br)cc1Nc1cccc2c1CCNC2.
What is the InChIKey of 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
The InChIKey is FCZXYXNCBCDILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-5,8,19-20H,6-7,10H2.
What are the key properties of 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile?
4-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 4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile is sourced from PubChem (CID 114905668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).