N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

C16H21N3O — CID 43435056

IUPACN-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESC=CCOc1ccc(CNC(C)Cn2cccn2)cc1
InChIInChI=1S/C16H21N3O/c1-3-11-20-16-7-5-15(6-8-16)12-17-14(2)13-19-10-4-9-18-19/h3-10,14,17H,1,11-13H2,2H3
InChIKeyGCLIRNQEUKHWDK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.63
Rot. Bonds8

About N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 43435056) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID43435056
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESC=CCOc1ccc(CNC(C)Cn2cccn2)cc1
InChIInChI=1S/C16H21N3O/c1-3-11-20-16-7-5-15(6-8-16)12-17-14(2)13-19-10-4-9-18-19/h3-10,14,17H,1,11-13H2,2H3
InChIKeyGCLIRNQEUKHWDK-UHFFFAOYSA-N
XLogP2.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435020
N-[[4-(2-methylpropyl)phenyl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 78960327
N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223960
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 63010555
N-[(1-ethenylpyrazol-4-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 106936396
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43791881
(2R)-4-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-2-amine
CID 51526999
N-[(1-methylpyrrol-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 66398766
(2S)-1-pyrazol-1-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 95273102
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 93046419
N-(3-phenoxypropyl)-1-pyrazol-1-ylpropan-2-amine
CID 60765949
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 43435005

Frequently Asked Questions

What is the IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 43435056) is N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is C=CCOc1ccc(CNC(C)Cn2cccn2)cc1.
What is the InChIKey of N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is GCLIRNQEUKHWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-11-20-16-7-5-15(6-8-16)12-17-14(2)13-19-10-4-9-18-19/h3-10,14,17H,1,11-13H2,2H3.
What are the key properties of N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 271.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 43435056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).