N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

C16H22BrN3O — CID 82867089

IUPACN-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCc1ccn(C)n1
InChIInChI=1S/C16H22BrN3O/c1-12(2)9-18-10-13-5-4-6-15(17)16(13)21-11-14-7-8-20(3)19-14/h4-8,12,18H,9-11H2,1-3H3
InChIKeySBZWFCMUWVXGKZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.51
Rot. Bonds7

About N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 82867089) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID82867089
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCc1ccn(C)n1
InChIInChI=1S/C16H22BrN3O/c1-12(2)9-18-10-13-5-4-6-15(17)16(13)21-11-14-7-8-20(3)19-14/h4-8,12,18H,9-11H2,1-3H3
InChIKeySBZWFCMUWVXGKZ-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[3-methyl-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115954356
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63058696
3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]aniline
CID 82865662
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64771488
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-1-pentan-3-ylpyrazole
CID 64784959
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 82867089) is N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Br)c1OCc1ccn(C)n1.
What is the InChIKey of N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is SBZWFCMUWVXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-12(2)9-18-10-13-5-4-6-15(17)16(13)21-11-14-7-8-20(3)19-14/h4-8,12,18H,9-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).