4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride

C12H16Cl3NO — CID 12857223

IUPAC4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride
SMILESCCC1Cc2c(Cl)c(Cl)c(O)c(CN)c2C1.Cl
InChIInChI=1S/C12H15Cl2NO.ClH/c1-2-6-3-7-8(4-6)10(13)11(14)12(16)9(7)5-15;/h6,16H,2-5,15H2,1H3;1H
InChIKeyUWULZJRJYJBUTJ-UHFFFAOYSA-N
MW296.62 g/mol
LogP3.70
Rot. Bonds2

About 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride

4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride (PubChem CID 12857223) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride
PubChem CID12857223
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride
SMILESCCC1Cc2c(Cl)c(Cl)c(O)c(CN)c2C1.Cl
InChIInChI=1S/C12H15Cl2NO.ClH/c1-2-6-3-7-8(4-6)10(13)11(14)12(16)9(7)5-15;/h6,16H,2-5,15H2,1H3;1H
InChIKeyUWULZJRJYJBUTJ-UHFFFAOYSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride?
The IUPAC name of 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride (CID 12857223) is 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride is CCC1Cc2c(Cl)c(Cl)c(O)c(CN)c2C1.Cl.
What is the InChIKey of 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride?
The InChIKey is UWULZJRJYJBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO.ClH/c1-2-6-3-7-8(4-6)10(13)11(14)12(16)9(7)5-15;/h6,16H,2-5,15H2,1H3;1H.
What are the key properties of 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride?
4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride has a molecular weight of 296.62 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6,7-dichloro-2-ethyl-2,3-dihydro-1H-inden-5-ol;hydrochloride is sourced from PubChem (CID 12857223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).