N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

C17H18Br2FN — CID 107945688

IUPACN-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)c1ccc(Br)cc1Br
InChIInChI=1S/C17H18Br2FN/c1-3-8-21-17(13-6-5-12(18)10-15(13)19)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyROOLYZWCKYWGNY-UHFFFAOYSA-N
MW415.14 g/mol
LogP5.75
Rot. Bonds5

About N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine

N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 107945688) has the molecular formula C17H18Br2FN and a molecular weight of 415.14 g/mol. Its IUPAC name is N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
PubChem CID107945688
Molecular FormulaC17H18Br2FN
Molecular Weight415.14 g/mol
Exact Mass412.98
IUPAC NameN-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1F)c1ccc(Br)cc1Br
InChIInChI=1S/C17H18Br2FN/c1-3-8-21-17(13-6-5-12(18)10-15(13)19)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyROOLYZWCKYWGNY-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-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107992992
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(2-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268580
N-[(2-bromo-5-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115827956
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038165
N-[(5-bromo-2-fluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790330
N-[(2-bromo-4-methoxyphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62514992
N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016395

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine (CID 107945688) is N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)ccc1F)c1ccc(Br)cc1Br.
What is the InChIKey of N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is ROOLYZWCKYWGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2FN/c1-3-8-21-17(13-6-5-12(18)10-15(13)19)14-9-11(2)4-7-16(14)20/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine?
N-[(2,4-dibromophenyl)-(2-fluoro-5-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-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).