N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine

C13H23BrIN3 — CID 114008204

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
SMILESCCc1nn(C)c(CNCCCCCCI)c1Br
InChIInChI=1S/C13H23BrIN3/c1-3-11-13(14)12(18(2)17-11)10-16-9-7-5-4-6-8-15/h16H,3-10H2,1-2H3
InChIKeyFYLXHFCESONPNU-UHFFFAOYSA-N
MW428.16 g/mol
LogP3.83
Rot. Bonds9

About N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine (PubChem CID 114008204) has the molecular formula C13H23BrIN3 and a molecular weight of 428.16 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
PubChem CID114008204
Molecular FormulaC13H23BrIN3
Molecular Weight428.16 g/mol
Exact Mass427.01
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
SMILESCCc1nn(C)c(CNCCCCCCI)c1Br
InChIInChI=1S/C13H23BrIN3/c1-3-11-13(14)12(18(2)17-11)10-16-9-7-5-4-6-8-15/h16H,3-10H2,1-2H3
InChIKeyFYLXHFCESONPNU-UHFFFAOYSA-N
XLogP3.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.16
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
CID 106221303
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536466
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106141108
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
CID 107320052
[1-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 113313219

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine (CID 114008204) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine is CCc1nn(C)c(CNCCCCCCI)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine?
The InChIKey is FYLXHFCESONPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrIN3/c1-3-11-13(14)12(18(2)17-11)10-16-9-7-5-4-6-8-15/h16H,3-10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine has a molecular weight of 428.16 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine is sourced from PubChem (CID 114008204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).