N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride

C11H22ClN3 — CID 126967489

IUPACN-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccnn1C(C)C.Cl
InChIInChI=1S/C11H21N3.ClH/c1-4-5-7-12-9-11-6-8-13-14(11)10(2)3;/h6,8,10,12H,4-5,7,9H2,1-3H3;1H
InChIKeyOIFQVSXBGFHUCK-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.78
Rot. Bonds6

About N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride

N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride (PubChem CID 126967489) has the molecular formula C11H22ClN3 and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride
PubChem CID126967489
Molecular FormulaC11H22ClN3
Molecular Weight231.77 g/mol
Exact Mass231.15
IUPAC NameN-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccnn1C(C)C.Cl
InChIInChI=1S/C11H21N3.ClH/c1-4-5-7-12-9-11-6-8-13-14(11)10(2)3;/h6,8,10,12H,4-5,7,9H2,1-3H3;1H
InChIKeyOIFQVSXBGFHUCK-UHFFFAOYSA-N
XLogP2.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-propan-2-ylpyrazol-3-yl)methylamino]ethanol
CID 122165994
4-[(2-propan-2-ylpyrazol-3-yl)methylamino]butanoic acid
CID 170356656
3-morpholin-4-yl-N-[(2-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine;dihydrochloride
CID 126967833
N-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]methyl]-1-(2-propan-2-ylpyrazol-3-yl)methanamine
CID 124932333
3-morpholin-4-yl-N-[(2-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 122166014
1-[2-(2-methylpropyl)pyrazol-3-yl]-N-[(2-propan-2-ylpyrazol-3-yl)methyl]methanamine;hydrochloride
CID 126964707
1-(1-methylpyrrol-2-yl)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]methanamine;hydrochloride
CID 126965371
N-(furan-2-ylmethyl)-1-(2-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride
CID 126967579
5-(butoxymethyl)-1-propan-2-ylpyrazole
CID 122170911
N-methyl-3-(2-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 105439686
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-propan-2-ylpyrazol-3-yl)methanamine;hydrochloride
CID 126968269
N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 122166067

Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride (CID 126967489) is N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride is CCCCNCc1ccnn1C(C)C.Cl.
What is the InChIKey of N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride?
The InChIKey is OIFQVSXBGFHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3.ClH/c1-4-5-7-12-9-11-6-8-13-14(11)10(2)3;/h6,8,10,12H,4-5,7,9H2,1-3H3;1H.
What are the key properties of N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride?
N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 126967489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).