N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

C13H18BrN3S — CID 84588265

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCC(NCCCc1cnn(C)c1)c1ccc(Br)s1
InChIInChI=1S/C13H18BrN3S/c1-10(12-5-6-13(14)18-12)15-7-3-4-11-8-16-17(2)9-11/h5-6,8-10,15H,3-4,7H2,1-2H3
InChIKeyNANIFJXYFYIUMW-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.53
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 84588265) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID84588265
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCC(NCCCc1cnn(C)c1)c1ccc(Br)s1
InChIInChI=1S/C13H18BrN3S/c1-10(12-5-6-13(14)18-12)15-7-3-4-11-8-16-17(2)9-11/h5-6,8-10,15H,3-4,7H2,1-2H3
InChIKeyNANIFJXYFYIUMW-UHFFFAOYSA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 84588265) is N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is CC(NCCCc1cnn(C)c1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is NANIFJXYFYIUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-10(12-5-6-13(14)18-12)15-7-3-4-11-8-16-17(2)9-11/h5-6,8-10,15H,3-4,7H2,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 84588265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).