N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine

C15H20ClN3O — CID 116802102

IUPACN-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cnn(CC)c2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-15(14(16)8-12)20-13-10-18-19(4-2)11-13/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyPDMZHDXNQAQTRI-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.85
Rot. Bonds7

About N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine

N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (PubChem CID 116802102) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
PubChem CID116802102
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2cnn(CC)c2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-15(14(16)8-12)20-13-10-18-19(4-2)11-13/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
InChIKeyPDMZHDXNQAQTRI-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-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-2-amine
CID 116802209
[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methanol
CID 116801961
N-[[4-chloro-2-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 114857831
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801948
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[6-(1-ethylpyrazol-4-yl)oxypyridazin-3-yl]methyl]propan-1-amine
CID 116802800
(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine (CID 116802102) is N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2cnn(CC)c2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
The InChIKey is PDMZHDXNQAQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-3-7-17-9-12-5-6-15(14(16)8-12)20-13-10-18-19(4-2)11-13/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(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-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 116802102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).