[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine

C16H18N2O — CID 137460323

IUPAC[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCc1cc(-c2cccc3c2CCO[C@@H]3CN)ccn1
InChIInChI=1S/C16H18N2O/c1-11-9-12(5-7-18-11)13-3-2-4-15-14(13)6-8-19-16(15)10-17/h2-5,7,9,16H,6,8,10,17H2,1H3/t16-/m1/s1
InChIKeyVAUJJBXDQULSKW-MRXNPFEDSA-N
MW254.33 g/mol
LogP2.63
Rot. Bonds2

About [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine

[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 137460323) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound Name[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID137460323
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCc1cc(-c2cccc3c2CCO[C@@H]3CN)ccn1
InChIInChI=1S/C16H18N2O/c1-11-9-12(5-7-18-11)13-3-2-4-15-14(13)6-8-19-16(15)10-17/h2-5,7,9,16H,6,8,10,17H2,1H3/t16-/m1/s1
InChIKeyVAUJJBXDQULSKW-MRXNPFEDSA-N
XLogP2.63
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 171496743
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460302
[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
[(1R)-5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460553
4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
CID 171496577
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
CID 156579260
[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
[(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
N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460717

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 137460323) is [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine is Cc1cc(-c2cccc3c2CCO[C@@H]3CN)ccn1.
What is the InChIKey of [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is VAUJJBXDQULSKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11-9-12(5-7-18-11)13-3-2-4-15-14(13)6-8-19-16(15)10-17/h2-5,7,9,16H,6,8,10,17H2,1H3/t16-/m1/s1.
What are the key properties of [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 254.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 137460323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).