N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine

C9H16N2 — CID 19379784

IUPACN-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine
SMILESCNC1NCC2CC=CCC21
InChIInChI=1S/C9H16N2/c1-10-9-8-5-3-2-4-7(8)6-11-9/h2-3,7-11H,4-6H2,1H3
InChIKeyMCFBDZCQPABHLF-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.72
Rot. Bonds1

About N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine

N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine (PubChem CID 19379784) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine.

Molecular Properties

Compound NameN-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine
PubChem CID19379784
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC NameN-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine
SMILESCNC1NCC2CC=CCC21
InChIInChI=1S/C9H16N2/c1-10-9-8-5-3-2-4-7(8)6-11-9/h2-3,7-11H,4-6H2,1H3
InChIKeyMCFBDZCQPABHLF-UHFFFAOYSA-N
XLogP0.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine?
The IUPAC name of N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine (CID 19379784) is N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine.
What is the SMILES notation for N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine?
The canonical SMILES for N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine is CNC1NCC2CC=CCC21.
What is the InChIKey of N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine?
The InChIKey is MCFBDZCQPABHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-10-9-8-5-3-2-4-7(8)6-11-9/h2-3,7-11H,4-6H2,1H3.
What are the key properties of N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine?
N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine has a molecular weight of 152.24 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine is sourced from PubChem (CID 19379784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).