N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine

C18H21BrFN — CID 115796443

IUPACN-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C18H21BrFN/c1-4-7-21-18(14-9-12(2)8-13(3)10-14)16-6-5-15(20)11-17(16)19/h5-6,8-11,18,21H,4,7H2,1-3H3
InChIKeyFZZLAUGCXOTOLT-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.29
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine

N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115796443) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID115796443
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(C)c1)c1ccc(F)cc1Br
InChIInChI=1S/C18H21BrFN/c1-4-7-21-18(14-9-12(2)8-13(3)10-14)16-6-5-15(20)11-17(16)19/h5-6,8-11,18,21H,4,7H2,1-3H3
InChIKeyFZZLAUGCXOTOLT-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016395
N-[(3-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81273573
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 115850260
N-[(2-bromo-4-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796773
N-[(2-bromofuran-3-yl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 106858239
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(3-bromo-5-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496254
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 107994518
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(3-bromo-4-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79722695

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine (CID 115796443) is N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(C)c1)c1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is FZZLAUGCXOTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-4-7-21-18(14-9-12(2)8-13(3)10-14)16-6-5-15(20)11-17(16)19/h5-6,8-11,18,21H,4,7H2,1-3H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115796443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).