2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

C16H15BrF2N2 — CID 106264362

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1c(F)ccc(Br)c1F)CC2
InChIInChI=1S/C16H15BrF2N2/c17-14-3-4-15(18)13(16(14)19)9-21-6-5-10-1-2-12(20)7-11(10)8-21/h1-4,7H,5-6,8-9,20H2
InChIKeyRCZKYBHOPWDLCI-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.87
Rot. Bonds2

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 106264362) has the molecular formula C16H15BrF2N2 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID106264362
Molecular FormulaC16H15BrF2N2
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1c(F)ccc(Br)c1F)CC2
InChIInChI=1S/C16H15BrF2N2/c17-14-3-4-15(18)13(16(14)19)9-21-6-5-10-1-2-12(20)7-11(10)8-21/h1-4,7H,5-6,8-9,20H2
InChIKeyRCZKYBHOPWDLCI-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903984
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522578
7-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 150584035
1-(3-Bromo-4-fluorobenzyl)-4-(2,3-dimethylphenyl)piperazine
CID 2173494
8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
CID 18788231
1-(7-amino-8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 21192924
8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
CID 21253052
5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 54208673
8-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 57158423
2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 69947797
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 69949204
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 69949528

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 106264362) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is Nc1ccc2c(c1)CN(Cc1c(F)ccc(Br)c1F)CC2.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is RCZKYBHOPWDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2/c17-14-3-4-15(18)13(16(14)19)9-21-6-5-10-1-2-12(20)7-11(10)8-21/h1-4,7H,5-6,8-9,20H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 353.21 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 106264362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).