N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine

C16H22BrN3O — CID 102999740

IUPACN-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-12(2)18-9-13-4-5-16(15(17)8-13)21-7-6-14-10-19-20(3)11-14/h4-5,8,10-12,18H,6-7,9H2,1-3H3
InChIKeyMMPGMWYRKLJVQS-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.30
Rot. Bonds7

About N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 102999740) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID102999740
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C16H22BrN3O/c1-12(2)18-9-13-4-5-16(15(17)8-13)21-7-6-14-10-19-20(3)11-14/h4-5,8,10-12,18H,6-7,9H2,1-3H3
InChIKeyMMPGMWYRKLJVQS-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999738
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603
N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107041356
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
N-[[4-methoxy-3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999613
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine (CID 102999740) is N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCCc2cnn(C)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is MMPGMWYRKLJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-12(2)18-9-13-4-5-16(15(17)8-13)21-7-6-14-10-19-20(3)11-14/h4-5,8,10-12,18H,6-7,9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102999740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).