3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine

C17H25N3O — CID 62379121

IUPAC3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCc1nn(C)c(C)c1C(C)NCCCOc1ccccc1
InChIInChI=1S/C17H25N3O/c1-13(17-14(2)19-20(4)15(17)3)18-11-8-12-21-16-9-6-5-7-10-16/h5-7,9-10,13,18H,8,11-12H2,1-4H3
InChIKeyILTYUIPDCPVNKW-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.16
Rot. Bonds7

About 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine

3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 62379121) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID62379121
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCc1nn(C)c(C)c1C(C)NCCCOc1ccccc1
InChIInChI=1S/C17H25N3O/c1-13(17-14(2)19-20(4)15(17)3)18-11-8-12-21-16-9-6-5-7-10-16/h5-7,9-10,13,18H,8,11-12H2,1-4H3
InChIKeyILTYUIPDCPVNKW-UHFFFAOYSA-N
XLogP3.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.16
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-[1-(2-methylpyrazol-3-yl)ethyl]-3-phenoxypropan-1-amine
CID 106757757
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
5-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 107270383
1-[2-(3-methoxyphenoxy)ethyl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95032730
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
3-phenoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81409698
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107094110
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine (CID 62379121) is 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine is Cc1nn(C)c(C)c1C(C)NCCCOc1ccccc1.
What is the InChIKey of 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is ILTYUIPDCPVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13(17-14(2)19-20(4)15(17)3)18-11-8-12-21-16-9-6-5-7-10-16/h5-7,9-10,13,18H,8,11-12H2,1-4H3.
What are the key properties of 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 62379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).