N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine

C12H21BrClN3 — CID 66089457

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
SMILESCCc1nn(C)c(CNCC(C)CCCl)c1Br
InChIInChI=1S/C12H21BrClN3/c1-4-10-12(13)11(17(3)16-10)8-15-7-9(2)5-6-14/h9,15H,4-8H2,1-3H3
InChIKeyJBEYBCUVRVFDSQ-UHFFFAOYSA-N
MW322.68 g/mol
LogP3.10
Rot. Bonds7

About N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine (PubChem CID 66089457) has the molecular formula C12H21BrClN3 and a molecular weight of 322.68 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
PubChem CID66089457
Molecular FormulaC12H21BrClN3
Molecular Weight322.68 g/mol
Exact Mass321.06
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
SMILESCCc1nn(C)c(CNCC(C)CCCl)c1Br
InChIInChI=1S/C12H21BrClN3/c1-4-10-12(13)11(17(3)16-10)8-15-7-9(2)5-6-14/h9,15H,4-8H2,1-3H3
InChIKeyJBEYBCUVRVFDSQ-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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]octan-1-amine
CID 115567685
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017466
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
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]-6-iodohexan-1-amine
CID 114008204
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
CID 106221303

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine (CID 66089457) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine is CCc1nn(C)c(CNCC(C)CCCl)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine?
The InChIKey is JBEYBCUVRVFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrClN3/c1-4-10-12(13)11(17(3)16-10)8-15-7-9(2)5-6-14/h9,15H,4-8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine has a molecular weight of 322.68 g/mol, XLogP of 3.10, 7 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]-4-chloro-2-methylbutan-1-amine is sourced from PubChem (CID 66089457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).