1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine

C9H13ClN2 — CID 112714820

IUPAC1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine
SMILESCC1CCc2c(c[nH]c2Cl)C1N
InChIInChI=1S/C9H13ClN2/c1-5-2-3-6-7(8(5)11)4-12-9(6)10/h4-5,8,12H,2-3,11H2,1H3
InChIKeyXFGAUULKWPUORG-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.25
Rot. Bonds

About 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine

1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine (PubChem CID 112714820) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine.

Molecular Properties

Compound Name1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine
PubChem CID112714820
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine
SMILESCC1CCc2c(c[nH]c2Cl)C1N
InChIInChI=1S/C9H13ClN2/c1-5-2-3-6-7(8(5)11)4-12-9(6)10/h4-5,8,12H,2-3,11H2,1H3
InChIKeyXFGAUULKWPUORG-UHFFFAOYSA-N
XLogP2.25
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine?
The IUPAC name of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine (CID 112714820) is 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine.
What is the SMILES notation for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine?
The canonical SMILES for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine is CC1CCc2c(c[nH]c2Cl)C1N.
What is the InChIKey of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine?
The InChIKey is XFGAUULKWPUORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-5-2-3-6-7(8(5)11)4-12-9(6)10/h4-5,8,12H,2-3,11H2,1H3.
What are the key properties of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine?
1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine has a molecular weight of 184.67 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindol-4-amine is sourced from PubChem (CID 112714820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).