2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride

C9H18ClN3O — CID 126967018

IUPAC2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
SMILESCC(C)n1cc(CNCCO)cn1.Cl
InChIInChI=1S/C9H17N3O.ClH/c1-8(2)12-7-9(6-11-12)5-10-3-4-13;/h6-8,10,13H,3-5H2,1-2H3;1H
InChIKeyDMEBHAWZDWSREX-UHFFFAOYSA-N
MW219.72 g/mol
LogP0.97
Rot. Bonds5

About 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride

2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride (PubChem CID 126967018) has the molecular formula C9H18ClN3O and a molecular weight of 219.72 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
PubChem CID126967018
Molecular FormulaC9H18ClN3O
Molecular Weight219.72 g/mol
Exact Mass219.11
IUPAC Name2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
SMILESCC(C)n1cc(CNCCO)cn1.Cl
InChIInChI=1S/C9H17N3O.ClH/c1-8(2)12-7-9(6-11-12)5-10-3-4-13;/h6-8,10,13H,3-5H2,1-2H3;1H
InChIKeyDMEBHAWZDWSREX-UHFFFAOYSA-N
XLogP0.97
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
CID 126967036
N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
CID 126967235
3-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]pentan-1-ol
CID 103748663
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 115623018
2-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 115623040
3-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]hexan-1-ol
CID 103707888
4-methyl-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]pentan-1-ol
CID 103700974
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
CID 115694223
3-[4-(aminomethyl)pyrazol-1-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine
CID 146554374
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride (CID 126967018) is 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride is CC(C)n1cc(CNCCO)cn1.Cl.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride?
The InChIKey is DMEBHAWZDWSREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.ClH/c1-8(2)12-7-9(6-11-12)5-10-3-4-13;/h6-8,10,13H,3-5H2,1-2H3;1H.
What are the key properties of 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride?
2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride has a molecular weight of 219.72 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 126967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).