3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine

C9H16N2 — CID 121261261

IUPAC3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
SMILESNN1CC2CC=CCCC2C1
InChIInChI=1S/C9H16N2/c10-11-6-8-4-2-1-3-5-9(8)7-11/h1-2,8-9H,3-7,10H2
InChIKeyIBLFRZFLHDBZTD-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.15
Rot. Bonds

About 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine

3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine (PubChem CID 121261261) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine.

Molecular Properties

Compound Name3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
PubChem CID121261261
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
SMILESNN1CC2CC=CCCC2C1
InChIInChI=1S/C9H16N2/c10-11-6-8-4-2-1-3-5-9(8)7-11/h1-2,8-9H,3-7,10H2
InChIKeyIBLFRZFLHDBZTD-UHFFFAOYSA-N
XLogP1.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine?
The IUPAC name of 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine (CID 121261261) is 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine.
What is the SMILES notation for 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine?
The canonical SMILES for 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine is NN1CC2CC=CCCC2C1.
What is the InChIKey of 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine?
The InChIKey is IBLFRZFLHDBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c10-11-6-8-4-2-1-3-5-9(8)7-11/h1-2,8-9H,3-7,10H2.
What are the key properties of 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine?
3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine has a molecular weight of 152.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine is sourced from PubChem (CID 121261261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).