5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine

C17H16BrN3 — CID 102713014

IUPAC5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3ccc(Br)cc3)ccc(N)c2cn1
InChIInChI=1S/C17H16BrN3/c1-11-8-14-15(10-20-11)16(19)6-7-17(14)21-9-12-2-4-13(18)5-3-12/h2-8,10,21H,9,19H2,1H3
InChIKeyGBSGJILLFCSOOV-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.50
Rot. Bonds3

About 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine

5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine (PubChem CID 102713014) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
PubChem CID102713014
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCc3ccc(Br)cc3)ccc(N)c2cn1
InChIInChI=1S/C17H16BrN3/c1-11-8-14-15(10-20-11)16(19)6-7-17(14)21-9-12-2-4-13(18)5-3-12/h2-8,10,21H,9,19H2,1H3
InChIKeyGBSGJILLFCSOOV-UHFFFAOYSA-N
XLogP4.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
CID 102713181
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
CID 62845892

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine (CID 102713014) is 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine is Cc1cc2c(NCc3ccc(Br)cc3)ccc(N)c2cn1.
What is the InChIKey of 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine?
The InChIKey is GBSGJILLFCSOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-11-8-14-15(10-20-11)16(19)6-7-17(14)21-9-12-2-4-13(18)5-3-12/h2-8,10,21H,9,19H2,1H3.
What are the key properties of 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine?
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).