N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine

C15H26ClN3 — CID 102641349

IUPACN-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H26ClN3/c1-8-15(6,10-17-14(3,4)5)9-12-13(16)11(2)18-19(12)7/h8,17H,1,9-10H2,2-7H3
InChIKeyVKTIZUVKIWWMEI-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.50
Rot. Bonds5

About N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine

N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine (PubChem CID 102641349) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
PubChem CID102641349
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC NameN-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)(C)C)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C15H26ClN3/c1-8-15(6,10-17-14(3,4)5)9-12-13(16)11(2)18-19(12)7/h8,17H,1,9-10H2,2-7H3
InChIKeyVKTIZUVKIWWMEI-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine (CID 102641349) is N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine is C=CC(C)(CNC(C)(C)C)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine?
The InChIKey is VKTIZUVKIWWMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-8-15(6,10-17-14(3,4)5)9-12-13(16)11(2)18-19(12)7/h8,17H,1,9-10H2,2-7H3.
What are the key properties of N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine?
N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine has a molecular weight of 283.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).