[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride

C16H16Cl3NO — CID 69117417

IUPAC[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CCc2cccc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C16H15Cl2NO.ClH/c17-11-5-7-15(18)14(8-11)13-3-1-2-10-4-6-12(9-19)20-16(10)13;/h1-3,5,7-8,12H,4,6,9,19H2;1H/t12-;/m0./s1
InChIKeyBZJQDAQDPWNISC-YDALLXLXSA-N
MW344.67 g/mol
LogP4.73
Rot. Bonds2

About [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride

[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride (PubChem CID 69117417) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
PubChem CID69117417
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CCc2cccc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C16H15Cl2NO.ClH/c17-11-5-7-15(18)14(8-11)13-3-1-2-10-4-6-12(9-19)20-16(10)13;/h1-3,5,7-8,12H,4,6,9,19H2;1H/t12-;/m0./s1
InChIKeyBZJQDAQDPWNISC-YDALLXLXSA-N
XLogP4.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride?
The IUPAC name of [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride (CID 69117417) is [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CCc2cccc(-c3cc(Cl)ccc3Cl)c2O1.
What is the InChIKey of [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride?
The InChIKey is BZJQDAQDPWNISC-YDALLXLXSA-N. The full InChI is InChI=1S/C16H15Cl2NO.ClH/c17-11-5-7-15(18)14(8-11)13-3-1-2-10-4-6-12(9-19)20-16(10)13;/h1-3,5,7-8,12H,4,6,9,19H2;1H/t12-;/m0./s1.
What are the key properties of [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride?
[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride has a molecular weight of 344.67 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 69117417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).