N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine

C16H23N3O2 — CID 61033659

IUPACN-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OC)cc1-c1cnn(C)c1
InChIInChI=1S/C16H23N3O2/c1-5-6-17-9-12-7-15(20-3)16(21-4)8-14(12)13-10-18-19(2)11-13/h7-8,10-11,17H,5-6,9H2,1-4H3
InChIKeyVGXBSBBTDDYCFW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.60
Rot. Bonds7

About N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine

N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 61033659) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
PubChem CID61033659
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OC)cc1-c1cnn(C)c1
InChIInChI=1S/C16H23N3O2/c1-5-6-17-9-12-7-15(20-3)16(21-4)8-14(12)13-10-18-19(2)11-13/h7-8,10-11,17H,5-6,9H2,1-4H3
InChIKeyVGXBSBBTDDYCFW-UHFFFAOYSA-N
XLogP2.60
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine (CID 61033659) is N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(OC)c(OC)cc1-c1cnn(C)c1.
What is the InChIKey of N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is VGXBSBBTDDYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-6-17-9-12-7-15(20-3)16(21-4)8-14(12)13-10-18-19(2)11-13/h7-8,10-11,17H,5-6,9H2,1-4H3.
What are the key properties of N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 61033659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).