N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine

C15H20ClN3O — CID 114857831

IUPACN-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Oc1cnn(CC)c1
InChIInChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-13(16)8-15(12)20-14-10-18-19(4-2)11-14/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyGBSUBWNVZDGBDQ-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.85
Rot. Bonds7

About N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine

N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (PubChem CID 114857831) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
PubChem CID114857831
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Oc1cnn(CC)c1
InChIInChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-13(16)8-15(12)20-14-10-18-19(4-2)11-14/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyGBSUBWNVZDGBDQ-UHFFFAOYSA-N
XLogP3.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.85
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

1-[4-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857848
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116802102
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-1-amine
CID 114857412
[4-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]methanol
CID 114846259
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
1-[5-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857852
N-[[6-(1-ethylpyrazol-4-yl)oxypyridazin-3-yl]methyl]propan-1-amine
CID 116802800
4-chloro-2-(1-ethylpyrazol-4-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 116801391
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283242
N-[1-[2-(1-ethylpyrazol-4-yl)oxy-6-fluorophenyl]ethyl]propan-1-amine
CID 116801654

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (CID 114857831) is N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1Oc1cnn(CC)c1.
What is the InChIKey of N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The InChIKey is GBSUBWNVZDGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-13(16)8-15(12)20-14-10-18-19(4-2)11-14/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine has a molecular weight of 293.80 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 114857831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).