N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C16H23N3O2 — CID 112730122

IUPACN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCOc1cccc(CNCCc2cnn(C)c2)c1OC
InChIInChI=1S/C16H23N3O2/c1-4-21-15-7-5-6-14(16(15)20-3)11-17-9-8-13-10-18-19(2)12-13/h5-7,10,12,17H,4,8-9,11H2,1-3H3
InChIKeyQUBSIGKPVWXGKS-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.16
Rot. Bonds8

About N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 112730122) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID112730122
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCOc1cccc(CNCCc2cnn(C)c2)c1OC
InChIInChI=1S/C16H23N3O2/c1-4-21-15-7-5-6-14(16(15)20-3)11-17-9-8-13-10-18-19(2)12-13/h5-7,10,12,17H,4,8-9,11H2,1-3H3
InChIKeyQUBSIGKPVWXGKS-UHFFFAOYSA-N
XLogP2.16
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.16
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-[(3-ethoxy-2-methoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592078
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
1-[3-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999649
N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999936
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
N-[(2,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730063
N-[(3-ethoxy-2-methoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220481
N-[(6-methoxy-2-pyridinyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688976
4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-1-methylpyrazole
CID 62126746
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632638
2-(2,2-difluoroethoxy)-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 103080982
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 112730122) is N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is CCOc1cccc(CNCCc2cnn(C)c2)c1OC.
What is the InChIKey of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is QUBSIGKPVWXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-21-15-7-5-6-14(16(15)20-3)11-17-9-8-13-10-18-19(2)12-13/h5-7,10,12,17H,4,8-9,11H2,1-3H3.
What are the key properties of N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 289.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 112730122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).