4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride

C17H17ClN2O — CID 171496577

IUPAC4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cccc3c2CCO[C@@H]3CN)cc1
InChIInChI=1S/C17H16N2O.ClH/c18-10-12-4-6-13(7-5-12)14-2-1-3-16-15(14)8-9-20-17(16)11-19;/h1-7,17H,8-9,11,19H2;1H/t17-;/m1./s1
InChIKeyHFYILHCWFUIYJW-UNTBIKODSA-N
MW300.79 g/mol
LogP3.22
Rot. Bonds2

About 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride

4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride (PubChem CID 171496577) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
PubChem CID171496577
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cccc3c2CCO[C@@H]3CN)cc1
InChIInChI=1S/C17H16N2O.ClH/c18-10-12-4-6-13(7-5-12)14-2-1-3-16-15(14)8-9-20-17(16)11-19;/h1-7,17H,8-9,11,19H2;1H/t17-;/m1./s1
InChIKeyHFYILHCWFUIYJW-UNTBIKODSA-N
XLogP3.22
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460323
[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460683
[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460421
(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 130978437
[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460361
(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460198
[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 171496743
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946
[(1R)-5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460553
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
CID 156579260

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride (CID 171496577) is 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(-c2cccc3c2CCO[C@@H]3CN)cc1.
What is the InChIKey of 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride?
The InChIKey is HFYILHCWFUIYJW-UNTBIKODSA-N. The full InChI is InChI=1S/C17H16N2O.ClH/c18-10-12-4-6-13(7-5-12)14-2-1-3-16-15(14)8-9-20-17(16)11-19;/h1-7,17H,8-9,11,19H2;1H/t17-;/m1./s1.
What are the key properties of 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride?
4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 171496577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).