4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine

C12H21Cl2N3 — CID 106140381

IUPAC4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
SMILESCc1nn(C)c(CNCC(C)(C)CCCl)c1Cl
InChIInChI=1S/C12H21Cl2N3/c1-9-11(14)10(17(4)16-9)7-15-8-12(2,3)5-6-13/h15H,5-8H2,1-4H3
InChIKeyULZGJYBEUJJDEG-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.13
Rot. Bonds6

About 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine

4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine (PubChem CID 106140381) has the molecular formula C12H21Cl2N3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
PubChem CID106140381
Molecular FormulaC12H21Cl2N3
Molecular Weight278.23 g/mol
Exact Mass277.11
IUPAC Name4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
SMILESCc1nn(C)c(CNCC(C)(C)CCCl)c1Cl
InChIInChI=1S/C12H21Cl2N3/c1-9-11(14)10(17(4)16-9)7-15-8-12(2,3)5-6-13/h15H,5-8H2,1-4H3
InChIKeyULZGJYBEUJJDEG-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine (CID 106140381) is 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine is Cc1nn(C)c(CNCC(C)(C)CCCl)c1Cl.
What is the InChIKey of 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine?
The InChIKey is ULZGJYBEUJJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2N3/c1-9-11(14)10(17(4)16-9)7-15-8-12(2,3)5-6-13/h15H,5-8H2,1-4H3.
What are the key properties of 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine?
4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine has a molecular weight of 278.23 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).