2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine

C13H16BrN3 — CID 79443440

IUPAC2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCn1cc(CC(CN)c2cccc(Br)c2)cn1
InChIInChI=1S/C13H16BrN3/c1-17-9-10(8-16-17)5-12(7-15)11-3-2-4-13(14)6-11/h2-4,6,8-9,12H,5,7,15H2,1H3
InChIKeyKYSSOKJDBPAXDG-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.47
Rot. Bonds4

About 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine

2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 79443440) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID79443440
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCn1cc(CC(CN)c2cccc(Br)c2)cn1
InChIInChI=1S/C13H16BrN3/c1-17-9-10(8-16-17)5-12(7-15)11-3-2-4-13(14)6-11/h2-4,6,8-9,12H,5,7,15H2,1H3
InChIKeyKYSSOKJDBPAXDG-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propyl]-2-methylpropan-1-amine
CID 79429956
2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 66057828
3-(1-methylpyrazol-4-yl)-2-phenylpropan-1-ol
CID 66057746
2-(3-bromophenyl)-3-(3-ethoxyphenyl)propan-1-amine
CID 83975343
1-(2,5-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 115822012
1-(4-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126436
2-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62505178
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
CID 20546518
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 66161206
1-(2,4-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 107947322
4-[3-bromo-2-(2-bromophenyl)propyl]-1-methylpyrazole
CID 79454417

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 79443440) is 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine is Cn1cc(CC(CN)c2cccc(Br)c2)cn1.
What is the InChIKey of 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is KYSSOKJDBPAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-9-10(8-16-17)5-12(7-15)11-3-2-4-13(14)6-11/h2-4,6,8-9,12H,5,7,15H2,1H3.
What are the key properties of 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 294.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 79443440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).