N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine

C16H22BrN3O — CID 62126870

IUPACN-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1cc(COc2ccc(Br)cc2CNC(C)C)cn1
InChIInChI=1S/C16H22BrN3O/c1-4-20-10-13(8-19-20)11-21-16-6-5-15(17)7-14(16)9-18-12(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyDGIWIRXIBIJNFX-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds7

About N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine

N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine (PubChem CID 62126870) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
PubChem CID62126870
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1cc(COc2ccc(Br)cc2CNC(C)C)cn1
InChIInChI=1S/C16H22BrN3O/c1-4-20-10-13(8-19-20)11-21-16-6-5-15(17)7-14(16)9-18-12(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyDGIWIRXIBIJNFX-UHFFFAOYSA-N
XLogP3.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102949340
(1R)-1-[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 63365906
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
N-[[5-bromo-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 102880334
1-[3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]propan-2-amine
CID 63050307
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
CID 62125859
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 62126496
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114061875
N-[[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60883305

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine (CID 62126870) is N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine is CCn1cc(COc2ccc(Br)cc2CNC(C)C)cn1.
What is the InChIKey of N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is DGIWIRXIBIJNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-20-10-13(8-19-20)11-21-16-6-5-15(17)7-14(16)9-18-12(2)3/h5-8,10,12,18H,4,9,11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine?
N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 62126870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).