N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

C14H17BrFN3 — CID 103135354

IUPACN-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-3-7-17-14(13-6-8-19(2)18-13)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyNNEUWSVEHRCZJC-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.41
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 103135354) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID103135354
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-3-7-17-14(13-6-8-19(2)18-13)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyNNEUWSVEHRCZJC-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(5-fluoro-1-benzofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114729086
N-[2-(2-bromo-5-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 65197614
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135450
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(2-bromo-4-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 115796443
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[1-(2-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025657

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 103135354) is N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccn(C)n1)c1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is NNEUWSVEHRCZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-7-17-14(13-6-8-19(2)18-13)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 326.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103135354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).