1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine

C19H27N3O — CID 50958138

IUPAC1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)COc1cccc(CNC(C)Cn2nc(C)cc2C)c1
InChIInChI=1S/C19H27N3O/c1-14(2)13-23-19-8-6-7-18(10-19)11-20-16(4)12-22-17(5)9-15(3)21-22/h6-10,16,20H,1,11-13H2,2-5H3
InChIKeyPYTPGRHAOAZINP-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.63
Rot. Bonds8

About 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine

1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 50958138) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
PubChem CID50958138
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)COc1cccc(CNC(C)Cn2nc(C)cc2C)c1
InChIInChI=1S/C19H27N3O/c1-14(2)13-23-19-8-6-7-18(10-19)11-20-16(4)12-22-17(5)9-15(3)21-22/h6-10,16,20H,1,11-13H2,2-5H3
InChIKeyPYTPGRHAOAZINP-UHFFFAOYSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.63
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-[[3-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849949
1-[3-(aminomethyl)phenoxy]-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 43531447
N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60883728
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1203734
4-[[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]methyl]benzenesulfonamide
CID 131930276
N-[(2-chloro-6-fluorophenyl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
CID 134711922
2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43791920
(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
CID 97227229
3-imidazol-1-yl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 54848934
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178
N-butan-2-yl-2-[3-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 43278475
1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
CID 46994456

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine (CID 50958138) is 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine is C=C(C)COc1cccc(CNC(C)Cn2nc(C)cc2C)c1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is PYTPGRHAOAZINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-14(2)13-23-19-8-6-7-18(10-19)11-20-16(4)12-22-17(5)9-15(3)21-22/h6-10,16,20H,1,11-13H2,2-5H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine?
1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 313.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 50958138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).