N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine

C16H22BrN3O — CID 63058696

IUPACN-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCn1cccn1
InChIInChI=1S/C16H22BrN3O/c1-13(2)11-18-12-14-5-3-6-15(17)16(14)21-10-9-20-8-4-7-19-20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyWQINMLBFBZHKPT-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.47
Rot. Bonds8

About N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63058696) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63058696
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCn1cccn1
InChIInChI=1S/C16H22BrN3O/c1-13(2)11-18-12-14-5-3-6-15(17)16(14)21-10-9-20-8-4-7-19-20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyWQINMLBFBZHKPT-UHFFFAOYSA-N
XLogP3.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
2-methyl-N-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 62448294
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
N-[[3-fluoro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955059
2-methyl-N-[[5-(2-pyrazol-1-ylethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79793929
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63058696) is N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Br)c1OCCn1cccn1.
What is the InChIKey of N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WQINMLBFBZHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-13(2)11-18-12-14-5-3-6-15(17)16(14)21-10-9-20-8-4-7-19-20/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63058696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).