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

C14H24BrN3O — CID 83033497

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCCn1nc(C)c(Br)c1CNC1CCOC(C)(C)C1
InChIInChI=1S/C14H24BrN3O/c1-5-18-12(13(15)10(2)17-18)9-16-11-6-7-19-14(3,4)8-11/h11,16H,5-9H2,1-4H3
InChIKeyAGKWMHWUERRUMZ-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.02
Rot. Bonds4

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

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine (PubChem CID 83033497) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
PubChem CID83033497
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCCn1nc(C)c(Br)c1CNC1CCOC(C)(C)C1
InChIInChI=1S/C14H24BrN3O/c1-5-18-12(13(15)10(2)17-18)9-16-11-6-7-19-14(3,4)8-11/h11,16H,5-9H2,1-4H3
InChIKeyAGKWMHWUERRUMZ-UHFFFAOYSA-N
XLogP3.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine
CID 114240882
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-dimethyloxan-4-amine
CID 83033067
N-[(4-ethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563697
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2,2-dimethyloxan-4-amine
CID 83032808
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-diethyloxan-4-amine
CID 83036440
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-cyclopentyloxymethanamine
CID 83228285
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886079
N-[[4-(diethylamino)phenyl]methyl]-2,2-dimethyloxan-4-amine
CID 115563782
2,2-dimethyl-N-[(1-methyltriazol-4-yl)methyl]oxan-4-amine
CID 115563730
2,2-dimethyl-N-[(1-propylimidazol-2-yl)methyl]oxan-4-amine
CID 83032603
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,2-dimethyloxan-4-amine
CID 106369246
4-bromo-2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenol
CID 103846797

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine (CID 83033497) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine is CCn1nc(C)c(Br)c1CNC1CCOC(C)(C)C1.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is AGKWMHWUERRUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-5-18-12(13(15)10(2)17-18)9-16-11-6-7-19-14(3,4)8-11/h11,16H,5-9H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 330.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 83033497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).