(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

C14H26ClN3O — CID 95135544

IUPAC(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)C[C@H](C)NCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C14H26ClN3O/c1-10(9-14(4,5)19-6)16-7-8-18-12(3)13(15)11(2)17-18/h10,16H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyWUNFYLLHVKQFOI-JTQLQIEISA-N
MW287.84 g/mol
LogP2.95
Rot. Bonds7

About (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine (PubChem CID 95135544) has the molecular formula C14H26ClN3O and a molecular weight of 287.84 g/mol. Its IUPAC name is (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
PubChem CID95135544
Molecular FormulaC14H26ClN3O
Molecular Weight287.84 g/mol
Exact Mass287.18
IUPAC Name(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)C[C@H](C)NCCn1nc(C)c(Cl)c1C
InChIInChI=1S/C14H26ClN3O/c1-10(9-14(4,5)19-6)16-7-8-18-12(3)13(15)11(2)17-18/h10,16H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyWUNFYLLHVKQFOI-JTQLQIEISA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The IUPAC name of (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine (CID 95135544) is (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine.
What is the SMILES notation for (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The canonical SMILES for (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine is COC(C)(C)C[C@H](C)NCCn1nc(C)c(Cl)c1C.
What is the InChIKey of (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The InChIKey is WUNFYLLHVKQFOI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26ClN3O/c1-10(9-14(4,5)19-6)16-7-8-18-12(3)13(15)11(2)17-18/h10,16H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
(2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine has a molecular weight of 287.84 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-4-methylpentan-2-amine is sourced from PubChem (CID 95135544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).