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

C15H19BrFN3 — CID 115572090

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C15H19BrFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-15(17)14(16)9-13/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyTXRGYCCFTACMEZ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.58
Rot. Bonds6

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

N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (PubChem CID 115572090) has the molecular formula C15H19BrFN3 and a molecular weight of 340.24 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
PubChem CID115572090
Molecular FormulaC15H19BrFN3
Molecular Weight340.24 g/mol
Exact Mass339.07
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C15H19BrFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-15(17)14(16)9-13/h4-5,8-9,18H,3,6-7,10H2,1-2H3
InChIKeyTXRGYCCFTACMEZ-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804313
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115574536
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
CID 115602928
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine (CID 115572090) is N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is Cc1cc(C)n(CCCNCc2ccc(F)c(Br)c2)n1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
The InChIKey is TXRGYCCFTACMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-15(17)14(16)9-13/h4-5,8-9,18H,3,6-7,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine has a molecular weight of 340.24 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine is sourced from PubChem (CID 115572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).