4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine

C9H16ClN3 — CID 83187892

IUPAC4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1cnn(C)c1
InChIInChI=1S/C9H16ClN3/c1-8(3-4-10)11-5-9-6-12-13(2)7-9/h6-8,11H,3-5H2,1-2H3
InChIKeyWUTXMAZKRCGNEZ-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.53
Rot. Bonds5

About 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine

4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (PubChem CID 83187892) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
PubChem CID83187892
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1cnn(C)c1
InChIInChI=1S/C9H16ClN3/c1-8(3-4-10)11-5-9-6-12-13(2)7-9/h6-8,11H,3-5H2,1-2H3
InChIKeyWUTXMAZKRCGNEZ-UHFFFAOYSA-N
XLogP1.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-diethyl-4-N-[(1-methylpyrazol-4-yl)methyl]pentane-1,4-diamine
CID 43180284
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 43085339
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
4-methoxy-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentan-2-amine
CID 61350220
4-[2-[(1-methylpyrazol-4-yl)methylamino]propyl]phenol
CID 78943311
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
N-benzyl-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 122157851
(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 28600399
(1R)-1-(furan-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81402958
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
CID 65026211
(1S)-1-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81387813
1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 115769846

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (CID 83187892) is 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine is CC(CCCl)NCc1cnn(C)c1.
What is the InChIKey of 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is WUTXMAZKRCGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-8(3-4-10)11-5-9-6-12-13(2)7-9/h6-8,11H,3-5H2,1-2H3.
What are the key properties of 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 201.70 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 83187892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).