N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine

C14H18BrN3O — CID 116793140

IUPACN-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1cnn(C)c1
InChIInChI=1S/C14H18BrN3O/c1-3-6-16-8-11-4-5-12(15)7-14(11)19-13-9-17-18(2)10-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyDFRNBKHJUFOFPC-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.47
Rot. Bonds6

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

N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (PubChem CID 116793140) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
PubChem CID116793140
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1cnn(C)c1
InChIInChI=1S/C14H18BrN3O/c1-3-6-16-8-11-4-5-12(15)7-14(11)19-13-9-17-18(2)10-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyDFRNBKHJUFOFPC-UHFFFAOYSA-N
XLogP3.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-methyl-4-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]methyl]propan-1-amine
CID 116793446
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283242
N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 114857831
N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802340
N-[[3-(1-methylpyrazol-4-yl)oxy-4-pyridinyl]methyl]ethanamine
CID 105075984
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-1-amine
CID 114857412
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
N-[[4-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]methyl]ethanamine
CID 116793323
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (CID 116793140) is N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Oc1cnn(C)c1.
What is the InChIKey of N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The InChIKey is DFRNBKHJUFOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-6-16-8-11-4-5-12(15)7-14(11)19-13-9-17-18(2)10-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 116793140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).