N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine

C16H23N3O — CID 84588116

IUPACN-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine
SMILESCCC(COc1ccccc1)NC(C)c1cnn(C)c1
InChIInChI=1S/C16H23N3O/c1-4-15(12-20-16-8-6-5-7-9-16)18-13(2)14-10-17-19(3)11-14/h5-11,13,15,18H,4,12H2,1-3H3
InChIKeyWRMHKQSBGPNDJG-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.93
Rot. Bonds7

About N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine

N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine (PubChem CID 84588116) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine
PubChem CID84588116
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine
SMILESCCC(COc1ccccc1)NC(C)c1cnn(C)c1
InChIInChI=1S/C16H23N3O/c1-4-15(12-20-16-8-6-5-7-9-16)18-13(2)14-10-17-19(3)11-14/h5-11,13,15,18H,4,12H2,1-3H3
InChIKeyWRMHKQSBGPNDJG-UHFFFAOYSA-N
XLogP2.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine (CID 84588116) is N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine is CCC(COc1ccccc1)NC(C)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine?
The InChIKey is WRMHKQSBGPNDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-15(12-20-16-8-6-5-7-9-16)18-13(2)14-10-17-19(3)11-14/h5-11,13,15,18H,4,12H2,1-3H3.
What are the key properties of N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine?
N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine has a molecular weight of 273.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)ethyl]-1-phenoxybutan-2-amine is sourced from PubChem (CID 84588116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).