[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

C13H16ClN3O — CID 137460361

IUPAC[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ncc[nH]3)cccc21
InChIInChI=1S/C13H15N3O.ClH/c14-8-12-10-2-1-3-11(9(10)4-7-17-12)13-15-5-6-16-13;/h1-3,5-6,12H,4,7-8,14H2,(H,15,16);1H
InChIKeyJHQZNSDKJBMOMM-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.07
Rot. Bonds2

About [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (PubChem CID 137460361) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
PubChem CID137460361
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ncc[nH]3)cccc21
InChIInChI=1S/C13H15N3O.ClH/c14-8-12-10-2-1-3-11(9(10)4-7-17-12)13-15-5-6-16-13;/h1-3,5-6,12H,4,7-8,14H2,(H,15,16);1H
InChIKeyJHQZNSDKJBMOMM-UHFFFAOYSA-N
XLogP2.07
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The IUPAC name of [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (CID 137460361) is [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The canonical SMILES for [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is Cl.NCC1OCCc2c(-c3ncc[nH]3)cccc21.
What is the InChIKey of [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The InChIKey is JHQZNSDKJBMOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.ClH/c14-8-12-10-2-1-3-11(9(10)4-7-17-12)13-15-5-6-16-13;/h1-3,5-6,12H,4,7-8,14H2,(H,15,16);1H.
What are the key properties of [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride has a molecular weight of 265.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 137460361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).