3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine

C8H17N3 — CID 145369428

IUPAC3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine
SMILESNN1CC2CCNCCC2C1
InChIInChI=1S/C8H17N3/c9-11-5-7-1-3-10-4-2-8(7)6-11/h7-8,10H,1-6,9H2
InChIKeyIEGCPLLVYPDCRL-UHFFFAOYSA-N
MW155.24 g/mol
LogP-0.21
Rot. Bonds

About 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine

3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine (PubChem CID 145369428) has the molecular formula C8H17N3 and a molecular weight of 155.24 g/mol. Its IUPAC name is 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine.

Molecular Properties

Compound Name3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine
PubChem CID145369428
Molecular FormulaC8H17N3
Molecular Weight155.24 g/mol
Exact Mass155.14
IUPAC Name3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine
SMILESNN1CC2CCNCCC2C1
InChIInChI=1S/C8H17N3/c9-11-5-7-1-3-10-4-2-8(7)6-11/h7-8,10H,1-6,9H2
InChIKeyIEGCPLLVYPDCRL-UHFFFAOYSA-N
XLogP-0.21
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine?
The IUPAC name of 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine (CID 145369428) is 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine.
What is the SMILES notation for 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine?
The canonical SMILES for 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine is NN1CC2CCNCCC2C1.
What is the InChIKey of 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine?
The InChIKey is IEGCPLLVYPDCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3/c9-11-5-7-1-3-10-4-2-8(7)6-11/h7-8,10H,1-6,9H2.
What are the key properties of 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine?
3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine has a molecular weight of 155.24 g/mol, XLogP of -0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-amine is sourced from PubChem (CID 145369428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).