N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine

C18H21BrFN — CID 105016395

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

About N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine

N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine (PubChem CID 105016395) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
PubChem CID105016395
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(F)c1)c1ccc(C)cc1Br
InChIInChI=1S/C18H21BrFN/c1-4-7-21-18(14-8-13(3)9-15(20)11-14)16-6-5-12(2)10-17(16)19/h5-6,8-11,18,21H,4,7H2,1-3H3
InChIKeyMRSXFMCFJPRNAI-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-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 115796443
N-[(3-bromo-5-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495490
N-[(3-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81273573
N-[(2-bromo-4-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796773
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(2-bromofuran-3-yl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 106858239
N-[(2-bromo-4-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 107994518
N-[(2-bromo-4-chlorophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107992992
N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688
N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038165
N-[(3-bromo-5-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496254
N-[(3-chloro-5-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016393

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine (CID 105016395) is N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(F)c1)c1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is MRSXFMCFJPRNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-4-7-21-18(14-8-13(3)9-15(20)11-14)16-6-5-12(2)10-17(16)19/h5-6,8-11,18,21H,4,7H2,1-3H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine?
N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)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-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105016395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).