(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine

C10H21N3 — CID 131159882

IUPAC(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine
SMILESCN(C)[C@@H]1C[C@H]2CNCCCN2C1
InChIInChI=1S/C10H21N3/c1-12(2)10-6-9-7-11-4-3-5-13(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVBXWCHTYFPJJNP-VHSXEESVSA-N
MW183.30 g/mol
LogP-0.02
Rot. Bonds1

About (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine

(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine (PubChem CID 131159882) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine.

Molecular Properties

Compound Name(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine
PubChem CID131159882
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine
SMILESCN(C)[C@@H]1C[C@H]2CNCCCN2C1
InChIInChI=1S/C10H21N3/c1-12(2)10-6-9-7-11-4-3-5-13(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyVBXWCHTYFPJJNP-VHSXEESVSA-N
XLogP-0.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine?
The IUPAC name of (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine (CID 131159882) is (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine.
What is the SMILES notation for (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine?
The canonical SMILES for (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine is CN(C)[C@@H]1C[C@H]2CNCCCN2C1.
What is the InChIKey of (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine?
The InChIKey is VBXWCHTYFPJJNP-VHSXEESVSA-N. The full InChI is InChI=1S/C10H21N3/c1-12(2)10-6-9-7-11-4-3-5-13(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine?
(8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine has a molecular weight of 183.30 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-N,N-dimethyl-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-amine is sourced from PubChem (CID 131159882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).