N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C16H30N4O — CID 63060889

IUPACN-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1N1CCCCCCC1
InChIInChI=1S/C16H30N4O/c1-14-15(13-17-9-12-21-3)16(19(2)18-14)20-10-7-5-4-6-8-11-20/h17H,4-13H2,1-3H3
InChIKeyGHNFGQPSOVSVRH-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.24
Rot. Bonds6

About N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63060889) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID63060889
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC NameN-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1N1CCCCCCC1
InChIInChI=1S/C16H30N4O/c1-14-15(13-17-9-12-21-3)16(19(2)18-14)20-10-7-5-4-6-8-11-20/h17H,4-13H2,1-3H3
InChIKeyGHNFGQPSOVSVRH-UHFFFAOYSA-N
XLogP2.24
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.24
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-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 63060889) is N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1N1CCCCCCC1.
What is the InChIKey of N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is GHNFGQPSOVSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-14-15(13-17-9-12-21-3)16(19(2)18-14)20-10-7-5-4-6-8-11-20/h17H,4-13H2,1-3H3.
What are the key properties of N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 294.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).