2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine

C16H22BrN3 — CID 79443065

IUPAC2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ccn(C(C)C)n1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-8-7-16(19-20)10-14(11-18-3)13-5-4-6-15(17)9-13/h4-9,12,14,18H,10-11H2,1-3H3
InChIKeyXSMPJGMTNULIOY-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.77
Rot. Bonds6

About 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine

2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine (PubChem CID 79443065) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
PubChem CID79443065
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ccn(C(C)C)n1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-8-7-16(19-20)10-14(11-18-3)13-5-4-6-15(17)9-13/h4-9,12,14,18H,10-11H2,1-3H3
InChIKeyXSMPJGMTNULIOY-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441726
N-[2-(3-bromophenyl)-3-(1-methylpyrazol-3-yl)propyl]-2-methylpropan-2-amine
CID 82870237
2-(3-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-ol
CID 79431157
N,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773528
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
CID 20546518
2-(3-fluorophenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79441071
1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
1-(3,5-dibromophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 107975691
N-[2-phenyl-3-(1-propan-2-ylpyrazol-3-yl)propyl]cyclopropanamine
CID 65430604
2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79442684
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
2-phenyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 65431517

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine (CID 79443065) is 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine is CNCC(Cc1ccn(C(C)C)n1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The InChIKey is XSMPJGMTNULIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)20-8-7-16(19-20)10-14(11-18-3)13-5-4-6-15(17)9-13/h4-9,12,14,18H,10-11H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 79443065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).