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

C16H28BrN3O — CID 83036440

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine
SMILESCCc1nn(C)c(CNC2CCOC(CC)(CC)C2)c1Br
InChIInChI=1S/C16H28BrN3O/c1-5-13-15(17)14(20(4)19-13)11-18-12-8-9-21-16(6-2,7-3)10-12/h12,18H,5-11H2,1-4H3
InChIKeyOYXJJIXDSOPMQJ-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.57
Rot. Bonds6

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

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine (PubChem CID 83036440) has the molecular formula C16H28BrN3O and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine
PubChem CID83036440
Molecular FormulaC16H28BrN3O
Molecular Weight358.32 g/mol
Exact Mass357.14
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine
SMILESCCc1nn(C)c(CNC2CCOC(CC)(CC)C2)c1Br
InChIInChI=1S/C16H28BrN3O/c1-5-13-15(17)14(20(4)19-13)11-18-12-8-9-21-16(6-2,7-3)10-12/h12,18H,5-11H2,1-4H3
InChIKeyOYXJJIXDSOPMQJ-UHFFFAOYSA-N
XLogP3.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 114545716
2,2-diethyl-N-[(2-propylpyrazol-3-yl)methyl]oxan-4-amine
CID 114556046
2,2-diethyl-N-[(6-methyl-2-pyridinyl)methyl]oxan-4-amine
CID 83032839
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
CID 83033497
2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
CID 103868574
6-[(2,2-diethyloxan-4-yl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 82765046
2,2-diethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]oxan-4-amine
CID 103001948
2,2-diethyl-N-(2,2,2-trifluoroethyl)oxan-4-amine
CID 83033348
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212296
2,2-diethyl-N-(2-pyrazol-1-ylethyl)oxan-4-amine
CID 83032997
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine
CID 103062863

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine (CID 83036440) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine is CCc1nn(C)c(CNC2CCOC(CC)(CC)C2)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine?
The InChIKey is OYXJJIXDSOPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3O/c1-5-13-15(17)14(20(4)19-13)11-18-12-8-9-21-16(6-2,7-3)10-12/h12,18H,5-11H2,1-4H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine has a molecular weight of 358.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine is sourced from PubChem (CID 83036440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).