4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C14H26BrN3 — CID 81016090

IUPAC4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(C)c(CC(C)CCNCC(C)C)c1Br
InChIInChI=1S/C14H26BrN3/c1-10(2)9-16-7-6-11(3)8-13-14(15)12(4)17-18(13)5/h10-11,16H,6-9H2,1-5H3
InChIKeyRJTDBJIUIMPKEF-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.31
Rot. Bonds7

About 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81016090) has the molecular formula C14H26BrN3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81016090
Molecular FormulaC14H26BrN3
Molecular Weight316.29 g/mol
Exact Mass315.13
IUPAC Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1nn(C)c(CC(C)CCNCC(C)C)c1Br
InChIInChI=1S/C14H26BrN3/c1-10(2)9-16-7-6-11(3)8-13-14(15)12(4)17-18(13)5/h10-11,16H,6-9H2,1-5H3
InChIKeyRJTDBJIUIMPKEF-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 62448251
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 106720013
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N,3-dimethylhexan-2-amine
CID 105000170
4-(3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81020037
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
CID 81018972
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222450

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 81016090) is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is Cc1nn(C)c(CC(C)CCNCC(C)C)c1Br.
What is the InChIKey of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is RJTDBJIUIMPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3/c1-10(2)9-16-7-6-11(3)8-13-14(15)12(4)17-18(13)5/h10-11,16H,6-9H2,1-5H3.
What are the key properties of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 316.29 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81016090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).