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

C16H18BrFN2 — CID 105038165

IUPACN-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1F)c1ccc(C)cc1Br
InChIInChI=1S/C16H18BrFN2/c1-3-7-20-16(13-6-8-19-10-15(13)18)12-5-4-11(2)9-14(12)17/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyJCMUTFGJQWYUMA-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.38
Rot. Bonds5

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

N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine (PubChem CID 105038165) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
PubChem CID105038165
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC NameN-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1F)c1ccc(C)cc1Br
InChIInChI=1S/C16H18BrFN2/c1-3-7-20-16(13-6-8-19-10-15(13)18)12-5-4-11(2)9-14(12)17/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyJCMUTFGJQWYUMA-UHFFFAOYSA-N
XLogP4.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038130
N-[(3-fluoro-4-pyridinyl)-pyridin-4-ylmethyl]propan-1-amine
CID 113447223
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-[(3-fluoro-4-pyridinyl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
CID 105038327
N-[(2-fluoro-5-methylphenyl)-(3-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 105065520
N-[(2-bromo-4-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016395
N-[(3-fluoro-4-pyridinyl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 113447225
N-[(3-fluoro-4-pyridinyl)-(2-iodophenyl)methyl]propan-1-amine
CID 105038095
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 114659398
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-[(3-fluoro-4-pyridinyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105181955

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine (CID 105038165) is N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine is CCCNC(c1ccncc1F)c1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine?
The InChIKey is JCMUTFGJQWYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-3-7-20-16(13-6-8-19-10-15(13)18)12-5-4-11(2)9-14(12)17/h4-6,8-10,16,20H,3,7H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine?
N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine has a molecular weight of 337.24 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 105038165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).