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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Related Compounds

N-[(4,5-dimethoxy-2-pyrimidin-5-ylphenyl)methyl]propan-1-amine
CID 62490002
[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 54980067
N-[[5-(1-methylpyrazol-4-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65240220
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 119127608
N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine
CID 79590634
4-methoxy-3-(1-methylpyrazol-4-yl)benzaldehyde
CID 82039718
N-[[6-methyl-4-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]methyl]propan-1-amine
CID 116793446
N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484379
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
N'-[(3-methoxy-4-pyridinyl)methyl]-N-propylethane-1,2-diamine
CID 105063370
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776617

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).