N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine

C17H16BrN3 — CID 104504152

IUPACN-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine
SMILESNCC(Nc1cccc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C17H16BrN3/c18-13-5-3-6-14(8-13)21-17(9-19)16-11-20-10-12-4-1-2-7-15(12)16/h1-8,10-11,17,21H,9,19H2
InChIKeyBCXJFVZLSIKTIV-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.11
Rot. Bonds4

About N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine

N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine (PubChem CID 104504152) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine
PubChem CID104504152
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC NameN-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine
SMILESNCC(Nc1cccc(Br)c1)c1cncc2ccccc12
InChIInChI=1S/C17H16BrN3/c18-13-5-3-6-14(8-13)21-17(9-19)16-11-20-10-12-4-1-2-7-15(12)16/h1-8,10-11,17,21H,9,19H2
InChIKeyBCXJFVZLSIKTIV-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-isoquinolin-4-ylethanamine
CID 63939977
N-(3-bromophenyl)-1-pyridin-3-ylethane-1,2-diamine
CID 65378943
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65377278
1-(5-bromofuran-2-yl)-N-(3-bromophenyl)ethane-1,2-diamine
CID 65377477
2-isoquinolin-4-ylpropan-1-amine
CID 81020930
N-(3-bromophenyl)-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66129614
2-(3-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66159991
N-(3-bromophenyl)-1-(4-ethoxyphenyl)ethane-1,2-diamine
CID 65376857
[(4-bromo-2-methylphenyl)-isoquinolin-4-ylmethyl]hydrazine
CID 105306340
(1-isoquinolin-4-yl-2-methylsulfanylethyl)hydrazine
CID 105213889
1-isoquinolin-4-yl-N,3,3-trimethylbutan-1-amine
CID 63940368
N-(3-bromophenyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65378734

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine?
The IUPAC name of N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine (CID 104504152) is N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine?
The canonical SMILES for N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine is NCC(Nc1cccc(Br)c1)c1cncc2ccccc12.
What is the InChIKey of N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine?
The InChIKey is BCXJFVZLSIKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-13-5-3-6-14(8-13)21-17(9-19)16-11-20-10-12-4-1-2-7-15(12)16/h1-8,10-11,17,21H,9,19H2.
What are the key properties of N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine?
N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-isoquinolin-4-ylethane-1,2-diamine is sourced from PubChem (CID 104504152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).