3,4-dihydro-1H-isochromen-6-amine;hydrochloride

C9H12ClNO — CID 122164228

IUPAC3,4-dihydro-1H-isochromen-6-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)CCOC2
InChIInChI=1S/C9H11NO.ClH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h1-2,5H,3-4,6,10H2;1H
InChIKeyAEEHWHWPGDAMJH-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.76
Rot. Bonds

About 3,4-dihydro-1H-isochromen-6-amine;hydrochloride

3,4-dihydro-1H-isochromen-6-amine;hydrochloride (PubChem CID 122164228) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-6-amine;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-6-amine;hydrochloride
PubChem CID122164228
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name3,4-dihydro-1H-isochromen-6-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)CCOC2
InChIInChI=1S/C9H11NO.ClH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h1-2,5H,3-4,6,10H2;1H
InChIKeyAEEHWHWPGDAMJH-UHFFFAOYSA-N
XLogP1.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-1H-isochromen-6-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-6-amine;hydrochloride?
The IUPAC name of 3,4-dihydro-1H-isochromen-6-amine;hydrochloride (CID 122164228) is 3,4-dihydro-1H-isochromen-6-amine;hydrochloride.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-6-amine;hydrochloride?
The canonical SMILES for 3,4-dihydro-1H-isochromen-6-amine;hydrochloride is Cl.Nc1ccc2c(c1)CCOC2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-6-amine;hydrochloride?
The InChIKey is AEEHWHWPGDAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.ClH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h1-2,5H,3-4,6,10H2;1H.
What are the key properties of 3,4-dihydro-1H-isochromen-6-amine;hydrochloride?
3,4-dihydro-1H-isochromen-6-amine;hydrochloride has a molecular weight of 185.65 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-6-amine;hydrochloride is sourced from PubChem (CID 122164228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).