N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine

C13H24BrN3 — CID 113287507

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCc1nn(C)c(CNCCCCC(C)C)c1Br
InChIInChI=1S/C13H24BrN3/c1-10(2)7-5-6-8-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3
InChIKeyCASVVSBHQDRZMR-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.41
Rot. Bonds7

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine (PubChem CID 113287507) has the molecular formula C13H24BrN3 and a molecular weight of 302.26 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
PubChem CID113287507
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCc1nn(C)c(CNCCCCC(C)C)c1Br
InChIInChI=1S/C13H24BrN3/c1-10(2)7-5-6-8-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3
InChIKeyCASVVSBHQDRZMR-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.41
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

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
CID 107302780
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81016090
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79749615
(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79249368
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N,3-dimethylhexan-2-amine
CID 105000170
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine (CID 113287507) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine is Cc1nn(C)c(CNCCCCC(C)C)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The InChIKey is CASVVSBHQDRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-10(2)7-5-6-8-15-9-12-13(14)11(3)16-17(12)4/h10,15H,5-9H2,1-4H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine has a molecular weight of 302.26 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 113287507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).