1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine

C17H20BrFN2 — CID 105404788

IUPAC1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccccc2F)cc1Br
InChIInChI=1S/C17H20BrFN2/c1-12-7-8-13(9-15(12)18)17(10-20)21(2)11-14-5-3-4-6-16(14)19/h3-9,17H,10-11,20H2,1-2H3
InChIKeyFVOYKJJQZGVQID-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.03
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 105404788) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID105404788
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2ccccc2F)cc1Br
InChIInChI=1S/C17H20BrFN2/c1-12-7-8-13(9-15(12)18)17(10-20)21(2)11-14-5-3-4-6-16(14)19/h3-9,17H,10-11,20H2,1-2H3
InChIKeyFVOYKJJQZGVQID-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine (CID 105404788) is 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine is Cc1ccc(C(CN)N(C)Cc2ccccc2F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is FVOYKJJQZGVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-12-7-8-13(9-15(12)18)17(10-20)21(2)11-14-5-3-4-6-16(14)19/h3-9,17H,10-11,20H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 351.26 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 105404788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).