N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride

C11H22ClN3 — CID 126967036

IUPACN-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cnn(C(C)C)c1.Cl
InChIInChI=1S/C11H21N3.ClH/c1-4-5-6-12-7-11-8-13-14(9-11)10(2)3;/h8-10,12H,4-7H2,1-3H3;1H
InChIKeyJKMCWANNDZZRSC-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.78
Rot. Bonds6

About N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride

N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride (PubChem CID 126967036) has the molecular formula C11H22ClN3 and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
PubChem CID126967036
Molecular FormulaC11H22ClN3
Molecular Weight231.77 g/mol
Exact Mass231.15
IUPAC NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cnn(C(C)C)c1.Cl
InChIInChI=1S/C11H21N3.ClH/c1-4-5-6-12-7-11-8-13-14(9-11)10(2)3;/h8-10,12H,4-7H2,1-3H3;1H
InChIKeyJKMCWANNDZZRSC-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'}

Analyze N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
CID 126967235
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781
2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 126967018
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
CID 115694223
3-morpholin-4-yl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine;dihydrochloride
CID 126967380
N-[(1-butan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270583
2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 115623018
N-ethyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanesulfonamide
CID 113234815
3-[4-(aminomethyl)pyrazol-1-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine
CID 146554374
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
2-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 115623040

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride (CID 126967036) is N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride is CCCCNCc1cnn(C(C)C)c1.Cl.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride?
The InChIKey is JKMCWANNDZZRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3.ClH/c1-4-5-6-12-7-11-8-13-14(9-11)10(2)3;/h8-10,12H,4-7H2,1-3H3;1H.
What are the key properties of N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride?
N-[(1-propan-2-ylpyrazol-4-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-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 126967036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).