(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone

C16H14BrClN2O — CID 114522888

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
SMILESNc1cccc2c1CN(C(=O)c1cc(Br)ccc1Cl)CC2
InChIInChI=1S/C16H14BrClN2O/c17-11-4-5-14(18)12(8-11)16(21)20-7-6-10-2-1-3-15(19)13(10)9-20/h1-5,8H,6-7,9,19H2
InChIKeyDJTUYAGLEHTYHR-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.88
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone (PubChem CID 114522888) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
PubChem CID114522888
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
SMILESNc1cccc2c1CN(C(=O)c1cc(Br)ccc1Cl)CC2
InChIInChI=1S/C16H14BrClN2O/c17-11-4-5-14(18)12(8-11)16(21)20-7-6-10-2-1-3-15(19)13(10)9-20/h1-5,8H,6-7,9,19H2
InChIKeyDJTUYAGLEHTYHR-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 107730011
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-chlorophenyl)methanone
CID 114522724
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-fluorophenyl)methanone
CID 107956315
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862189
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone (CID 114522888) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone is Nc1cccc2c1CN(C(=O)c1cc(Br)ccc1Cl)CC2.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone?
The InChIKey is DJTUYAGLEHTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c17-11-4-5-14(18)12(8-11)16(21)20-7-6-10-2-1-3-15(19)13(10)9-20/h1-5,8H,6-7,9,19H2.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone has a molecular weight of 365.66 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone is sourced from PubChem (CID 114522888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).