1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine

C15H28ClN3 — CID 57001087

IUPAC1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine
SMILESCCCc1ccn(CCCCC(N)C(C)CCCl)n1
InChIInChI=1S/C15H28ClN3/c1-3-6-14-9-12-19(18-14)11-5-4-7-15(17)13(2)8-10-16/h9,12-13,15H,3-8,10-11,17H2,1-2H3
InChIKeyYUUIBSBIHZJVGU-UHFFFAOYSA-N
MW285.86 g/mol
LogP3.60
Rot. Bonds10

About 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine

1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine (PubChem CID 57001087) has the molecular formula C15H28ClN3 and a molecular weight of 285.86 g/mol. Its IUPAC name is 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine
PubChem CID57001087
Molecular FormulaC15H28ClN3
Molecular Weight285.86 g/mol
Exact Mass285.20
IUPAC Name1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine
SMILESCCCc1ccn(CCCCC(N)C(C)CCCl)n1
InChIInChI=1S/C15H28ClN3/c1-3-6-14-9-12-19(18-14)11-5-4-7-15(17)13(2)8-10-16/h9,12-13,15H,3-8,10-11,17H2,1-2H3
InChIKeyYUUIBSBIHZJVGU-UHFFFAOYSA-N
XLogP3.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine?
The IUPAC name of 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine (CID 57001087) is 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine.
What is the SMILES notation for 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine?
The canonical SMILES for 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine is CCCc1ccn(CCCCC(N)C(C)CCCl)n1.
What is the InChIKey of 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine?
The InChIKey is YUUIBSBIHZJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3/c1-3-6-14-9-12-19(18-14)11-5-4-7-15(17)13(2)8-10-16/h9,12-13,15H,3-8,10-11,17H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine?
1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine has a molecular weight of 285.86 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine is sourced from PubChem (CID 57001087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).