N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine

C17H18Br2FN — CID 105011819

IUPACN-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1cc(Br)ccc1F
InChIInChI=1S/C17H18Br2FN/c1-3-8-21-17(14-6-4-12(18)9-11(14)2)15-10-13(19)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyKVSBUPMQKCDEOL-UHFFFAOYSA-N
MW415.14 g/mol
LogP5.75
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine (PubChem CID 105011819) has the molecular formula C17H18Br2FN and a molecular weight of 415.14 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
PubChem CID105011819
Molecular FormulaC17H18Br2FN
Molecular Weight415.14 g/mol
Exact Mass412.98
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1cc(Br)ccc1F
InChIInChI=1S/C17H18Br2FN/c1-3-8-21-17(14-6-4-12(18)9-11(14)2)15-10-13(19)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyKVSBUPMQKCDEOL-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.14
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(5-bromo-2-fluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790330
1-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methylphenyl)-N-methylmethanamine
CID 105011744
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(2-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268580
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503981
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine (CID 105011819) is N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1C)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is KVSBUPMQKCDEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2FN/c1-3-8-21-17(14-6-4-12(18)9-11(14)2)15-10-13(19)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 415.14 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105011819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).