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

C18H25N3O — CID 50959043

IUPACN-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
SMILESC=C(C)COc1cccc(CNC(CC)c2ccnn2C)c1
InChIInChI=1S/C18H25N3O/c1-5-17(18-9-10-20-21(18)4)19-12-15-7-6-8-16(11-15)22-13-14(2)3/h6-11,17,19H,2,5,12-13H2,1,3-4H3
InChIKeyGNPORBSWLVVQJI-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.62
Rot. Bonds8

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

N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine (PubChem CID 50959043) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
PubChem CID50959043
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
SMILESC=C(C)COc1cccc(CNC(CC)c2ccnn2C)c1
InChIInChI=1S/C18H25N3O/c1-5-17(18-9-10-20-21(18)4)19-12-15-7-6-8-16(11-15)22-13-14(2)3/h6-11,17,19H,2,5,12-13H2,1,3-4H3
InChIKeyGNPORBSWLVVQJI-UHFFFAOYSA-N
XLogP3.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.62
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

1-{5-[(2,5-difluorobenzyl)oxy]-1-(3,3-dimethylbutyl)-1H-pyrazol-3-yl}-N-methylmethanamine
CID 56601150
3-[1-(2-Aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxybenzonitrile
CID 9921887
N-hydroxy-5-[1-[(3-methoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 72195594
N-hydroxy-5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 118714379
1-(3-Methoxy-benzyl)-1H-pyrazol-4-ylamine
CID 6485350
US11576897, Example 20
CID 56600157
US10183913, Example 33
CID 56600546
US10183913, Example 144
CID 56600955
US10183913, Example 147
CID 56600958
US10183913, Example 269
CID 56601153
US10183913, Example 315
CID 56601348
US10183913, Example 258
CID 56601749

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The IUPAC name of N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine (CID 50959043) is N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine is C=C(C)COc1cccc(CNC(CC)c2ccnn2C)c1.
What is the InChIKey of N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The InChIKey is GNPORBSWLVVQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-5-17(18-9-10-20-21(18)4)19-12-15-7-6-8-16(11-15)22-13-14(2)3/h6-11,17,19H,2,5,12-13H2,1,3-4H3.
What are the key properties of N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine has a molecular weight of 299.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 50959043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).