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

C18H21BrFN — CID 114330791

IUPACN-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H21BrFN/c1-4-9-21-18(14-5-7-16(20)8-6-14)15-10-12(2)17(19)13(3)11-15/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyLNRKBMOBHCHFOO-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.29
Rot. Bonds5

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

N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 114330791) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
PubChem CID114330791
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H21BrFN/c1-4-9-21-18(14-5-7-16(20)8-6-14)15-10-12(2)17(19)13(3)11-15/h5-8,10-11,18,21H,4,9H2,1-3H3
InChIKeyLNRKBMOBHCHFOO-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-[(3,4-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494021
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[(4-fluoro-3-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 60929622
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(4-bromophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 43494532
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 115851486
N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 114330705

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine (CID 114330791) is N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is LNRKBMOBHCHFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-4-9-21-18(14-5-7-16(20)8-6-14)15-10-12(2)17(19)13(3)11-15/h5-8,10-11,18,21H,4,9H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)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-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 114330791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).