4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine

C15H28ClN3 — CID 114148926

IUPAC4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCC(CC)n1ccc(CNCC(C)(C)CCCl)n1
InChIInChI=1S/C15H28ClN3/c1-5-14(6-2)19-10-7-13(18-19)11-17-12-15(3,4)8-9-16/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3
InChIKeyPPTWIOHZFDBMDH-UHFFFAOYSA-N
MW285.86 g/mol
LogP3.99
Rot. Bonds9

About 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine

4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine (PubChem CID 114148926) has the molecular formula C15H28ClN3 and a molecular weight of 285.86 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
PubChem CID114148926
Molecular FormulaC15H28ClN3
Molecular Weight285.86 g/mol
Exact Mass285.20
IUPAC Name4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCC(CC)n1ccc(CNCC(C)(C)CCCl)n1
InChIInChI=1S/C15H28ClN3/c1-5-14(6-2)19-10-7-13(18-19)11-17-12-15(3,4)8-9-16/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3
InChIKeyPPTWIOHZFDBMDH-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.99
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

3,3-dimethyl-4-[(1-pentan-3-ylpyrazol-3-yl)methylamino]butan-1-ol
CID 106146536
1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
CID 65024614
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
2,2-dimethyl-3-(1-pentan-3-ylpyrazol-3-yl)-N-propylpropan-1-amine
CID 64778102
2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 80526622
3-chloro-2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82872132
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
N,N,2,2-tetramethyl-N'-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64771973
5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64799073
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-pentan-3-ylpyrazol-3-yl)methanamine
CID 106010807
2-methyl-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]-N-propylpentan-1-amine
CID 64779477

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine (CID 114148926) is 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine is CCC(CC)n1ccc(CNCC(C)(C)CCCl)n1.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine?
The InChIKey is PPTWIOHZFDBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3/c1-5-14(6-2)19-10-7-13(18-19)11-17-12-15(3,4)8-9-16/h7,10,14,17H,5-6,8-9,11-12H2,1-4H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine?
4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine has a molecular weight of 285.86 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 114148926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).