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

C14H17BrFN3 — CID 106645666

IUPACN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-3-8-17-14(12-7-9-19(2)18-12)10-5-4-6-11(15)13(10)16/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyQXPJMCWDWPJOLO-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.41
Rot. Bonds5

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

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 106645666) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID106645666
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccn(C)n1)c1cccc(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-3-8-17-14(12-7-9-19(2)18-12)10-5-4-6-11(15)13(10)16/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyQXPJMCWDWPJOLO-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]ethanamine
CID 106645665
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977964
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[1-(3-bromo-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 107953506
N-[(2-tert-butylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135640
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106645887
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 106645666) is N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccn(C)n1)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is QXPJMCWDWPJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-8-17-14(12-7-9-19(2)18-12)10-5-4-6-11(15)13(10)16/h4-7,9,14,17H,3,8H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-bromo-2-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-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106645666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).