6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine

C17H16BrN3 — CID 106947750

IUPAC6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
SMILESCN(Cc1cccc(Br)c1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16BrN3/c1-21(11-12-3-2-4-14(18)9-12)16-6-5-13-10-20-8-7-15(13)17(16)19/h2-10H,11,19H2,1H3
InChIKeyACACMCAGKXTVEQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.22
Rot. Bonds3

About 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine

6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine (PubChem CID 106947750) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
PubChem CID106947750
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
SMILESCN(Cc1cccc(Br)c1)c1ccc2cnccc2c1N
InChIInChI=1S/C17H16BrN3/c1-21(11-12-3-2-4-14(18)9-12)16-6-5-13-10-20-8-7-15(13)17(16)19/h2-10H,11,19H2,1H3
InChIKeyACACMCAGKXTVEQ-UHFFFAOYSA-N
XLogP4.22
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-6-N-[(3-methylphenyl)methyl]isoquinoline-5,6-diamine
CID 106947745
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
6-N-methyl-6-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-5,6-diamine
CID 106948056
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947935
4-(aminomethyl)-N-[(3-bromophenyl)methyl]-2,3-difluoro-N-methylaniline
CID 107932774
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The IUPAC name of 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine (CID 106947750) is 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine is CN(Cc1cccc(Br)c1)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
The InChIKey is ACACMCAGKXTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-21(11-12-3-2-4-14(18)9-12)16-6-5-13-10-20-8-7-15(13)17(16)19/h2-10H,11,19H2,1H3.
What are the key properties of 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine?
6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-bromophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine is sourced from PubChem (CID 106947750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).