N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine

C13H24BrN3O — CID 62567144

IUPACN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nn(CCNCCCOC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-10(2)18-9-5-6-15-7-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3
InChIKeyCEQCEVNUSNHRST-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.67
Rot. Bonds8

About N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 62567144) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID62567144
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nn(CCNCCCOC(C)C)c(C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-10(2)18-9-5-6-15-7-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3
InChIKeyCEQCEVNUSNHRST-UHFFFAOYSA-N
XLogP2.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.67
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-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 62567144) is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine is Cc1nn(CCNCCCOC(C)C)c(C)c1Br.
What is the InChIKey of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is CEQCEVNUSNHRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-10(2)18-9-5-6-15-7-8-17-12(4)13(14)11(3)16-17/h10,15H,5-9H2,1-4H3.
What are the key properties of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 62567144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).