1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C19H22ClNO3 — CID 159642623

IUPAC1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCNC1COCc2ccccc21.Cl.O=C1COCc2ccccc21
InChIInChI=1S/C10H13NO.C9H8O2.ClH/c1-11-10-7-12-6-8-4-2-3-5-9(8)10;10-9-6-11-5-7-3-1-2-4-8(7)9;/h2-5,10-11H,6-7H2,1H3;1-4H,5-6H2;1H
InChIKeyILABIUFDKCHGRW-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.30
Rot. Bonds1

About 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 159642623) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID159642623
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCNC1COCc2ccccc21.Cl.O=C1COCc2ccccc21
InChIInChI=1S/C10H13NO.C9H8O2.ClH/c1-11-10-7-12-6-8-4-2-3-5-9(8)10;10-9-6-11-5-7-3-1-2-4-8(7)9;/h2-5,10-11H,6-7H2,1H3;1-4H,5-6H2;1H
InChIKeyILABIUFDKCHGRW-UHFFFAOYSA-N
XLogP3.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-methylpyrrolidine-2,5-dione
CID 107149445
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
(4S)-N,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223005
N-(3,4-dihydro-1H-isochromen-4-yl)-1-methylpiperidin-4-amine
CID 107148958
N-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 171487758
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
2-(3,4-dihydro-1H-isochromen-4-ylamino)-2-methylpropane-1,3-diol
CID 107149576
5-(3,4-dihydro-1H-isochromen-4-ylamino)piperidin-2-one
CID 107149372
1-(3,4-dihydro-1H-isochromen-4-ylamino)-3-ethylpentan-2-ol
CID 106284691
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
N-methyl-1,3-dihydro-2-benzofuran-1-amine
CID 141076317

Frequently Asked Questions

What is the IUPAC name of 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 159642623) is 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is CNC1COCc2ccccc21.Cl.O=C1COCc2ccccc21.
What is the InChIKey of 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is ILABIUFDKCHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C9H8O2.ClH/c1-11-10-7-12-6-8-4-2-3-5-9(8)10;10-9-6-11-5-7-3-1-2-4-8(7)9;/h2-5,10-11H,6-7H2,1H3;1-4H,5-6H2;1H.
What are the key properties of 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isochromen-4-one;N-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 159642623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).