6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine

C12H23N3O — CID 103030098

IUPAC6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine
SMILESCCOCCCC(N)CCc1cnn(C)c1
InChIInChI=1S/C12H23N3O/c1-3-16-8-4-5-12(13)7-6-11-9-14-15(2)10-11/h9-10,12H,3-8,13H2,1-2H3
InChIKeySAHSGFVYUNRVNA-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.50
Rot. Bonds8

About 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine

6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine (PubChem CID 103030098) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine.

Molecular Properties

Compound Name6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine
PubChem CID103030098
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine
SMILESCCOCCCC(N)CCc1cnn(C)c1
InChIInChI=1S/C12H23N3O/c1-3-16-8-4-5-12(13)7-6-11-9-14-15(2)10-11/h9-10,12H,3-8,13H2,1-2H3
InChIKeySAHSGFVYUNRVNA-UHFFFAOYSA-N
XLogP1.50
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine?
The IUPAC name of 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine (CID 103030098) is 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine.
What is the SMILES notation for 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine?
The canonical SMILES for 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine is CCOCCCC(N)CCc1cnn(C)c1.
What is the InChIKey of 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine?
The InChIKey is SAHSGFVYUNRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-16-8-4-5-12(13)7-6-11-9-14-15(2)10-11/h9-10,12H,3-8,13H2,1-2H3.
What are the key properties of 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine?
6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine has a molecular weight of 225.34 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine is sourced from PubChem (CID 103030098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).