N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine

C12H21N3O — CID 62544137

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C12H21N3O/c1-16-8-7-13-9-12-10-5-3-2-4-6-11(10)14-15-12/h13H,2-9H2,1H3,(H,14,15)
InChIKeyBHPQNRAILDGDKI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.41
Rot. Bonds5

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine (PubChem CID 62544137) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine
PubChem CID62544137
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C12H21N3O/c1-16-8-7-13-9-12-10-5-3-2-4-6-11(10)14-15-12/h13H,2-9H2,1H3,(H,14,15)
InChIKeyBHPQNRAILDGDKI-UHFFFAOYSA-N
XLogP1.41
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.41
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-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine (CID 62544137) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine is COCCNCc1n[nH]c2c1CCCCC2.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine?
The InChIKey is BHPQNRAILDGDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-16-8-7-13-9-12-10-5-3-2-4-6-11(10)14-15-12/h13H,2-9H2,1H3,(H,14,15).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine has a molecular weight of 223.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 62544137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).