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

C18H27N3 — CID 63804817

IUPACN-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-c1c(C)nn(CC)c1C
InChIInChI=1S/C18H27N3/c1-6-12-19-13(3)16-10-8-9-11-17(16)18-14(4)20-21(7-2)15(18)5/h8-11,13,19H,6-7,12H2,1-5H3
InChIKeyXUAKTIWUQXTBES-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.25
Rot. Bonds6

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

N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine (PubChem CID 63804817) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
PubChem CID63804817
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-c1c(C)nn(CC)c1C
InChIInChI=1S/C18H27N3/c1-6-12-19-13(3)16-10-8-9-11-17(16)18-14(4)20-21(7-2)15(18)5/h8-11,13,19H,6-7,12H2,1-5H3
InChIKeyXUAKTIWUQXTBES-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine (CID 63804817) is N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccccc1-c1c(C)nn(CC)c1C.
What is the InChIKey of N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is XUAKTIWUQXTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-6-12-19-13(3)16-10-8-9-11-17(16)18-14(4)20-21(7-2)15(18)5/h8-11,13,19H,6-7,12H2,1-5H3.
What are the key properties of N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine?
N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63804817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).