N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine

C12H21N3O — CID 63049737

IUPACN-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
SMILESCOCCNc1n[nH]c2c1CCCCCC2
InChIInChI=1S/C12H21N3O/c1-16-9-8-13-12-10-6-4-2-3-5-7-11(10)14-15-12/h2-9H2,1H3,(H2,13,14,15)
InChIKeyBIUKPJCHWRRQDL-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.13
Rot. Bonds4

About N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine

N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine (PubChem CID 63049737) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
PubChem CID63049737
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
SMILESCOCCNc1n[nH]c2c1CCCCCC2
InChIInChI=1S/C12H21N3O/c1-16-9-8-13-12-10-6-4-2-3-5-7-11(10)14-15-12/h2-9H2,1H3,(H2,13,14,15)
InChIKeyBIUKPJCHWRRQDL-UHFFFAOYSA-N
XLogP2.13
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine?
The IUPAC name of N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine (CID 63049737) is N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine?
The canonical SMILES for N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine is COCCNc1n[nH]c2c1CCCCCC2.
What is the InChIKey of N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine?
The InChIKey is BIUKPJCHWRRQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-16-9-8-13-12-10-6-4-2-3-5-7-11(10)14-15-12/h2-9H2,1H3,(H2,13,14,15).
What are the key properties of N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine?
N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine has a molecular weight of 223.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine is sourced from PubChem (CID 63049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).