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

C12H22N2 — CID 18926376

IUPACN-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCNC1C=CC(C(C)C)C2CNCC12
InChIInChI=1S/C12H22N2/c1-8(2)9-4-5-12(13-3)11-7-14-6-10(9)11/h4-5,8-14H,6-7H2,1-3H3
InChIKeyLYKNTLRUUFDJEK-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.25
Rot. Bonds2

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

N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 18926376) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound NameN-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID18926376
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCNC1C=CC(C(C)C)C2CNCC12
InChIInChI=1S/C12H22N2/c1-8(2)9-4-5-12(13-3)11-7-14-6-10(9)11/h4-5,8-14H,6-7H2,1-3H3
InChIKeyLYKNTLRUUFDJEK-UHFFFAOYSA-N
XLogP1.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.25
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-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 18926376) is N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CNC1C=CC(C(C)C)C2CNCC12.
What is the InChIKey of N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is LYKNTLRUUFDJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-8(2)9-4-5-12(13-3)11-7-14-6-10(9)11/h4-5,8-14H,6-7H2,1-3H3.
What are the key properties of N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 194.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 18926376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).