N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

C14H17ClN2O2 — CID 137460251

IUPACN-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCNC[C@@H]1OCCc2c(-c3cocn3)cccc21.Cl
InChIInChI=1S/C14H16N2O2.ClH/c1-15-7-14-12-4-2-3-11(10(12)5-6-18-14)13-8-17-9-16-13;/h2-4,8-9,14-15H,5-7H2,1H3;1H/t14-;/m0./s1
InChIKeyIBKFAWZLAKHVMO-UQKRIMTDSA-N
MW280.75 g/mol
LogP2.60
Rot. Bonds3

About N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (PubChem CID 137460251) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
PubChem CID137460251
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC NameN-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCNC[C@@H]1OCCc2c(-c3cocn3)cccc21.Cl
InChIInChI=1S/C14H16N2O2.ClH/c1-15-7-14-12-4-2-3-11(10(12)5-6-18-14)13-8-17-9-16-13;/h2-4,8-9,14-15H,5-7H2,1H3;1H/t14-;/m0./s1
InChIKeyIBKFAWZLAKHVMO-UQKRIMTDSA-N
XLogP2.60
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
CID 155129472
[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460421
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
N-methyl-1-[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397
N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
CID 156579260
N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460622
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (CID 137460251) is N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is CNC[C@@H]1OCCc2c(-c3cocn3)cccc21.Cl.
What is the InChIKey of N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The InChIKey is IBKFAWZLAKHVMO-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H16N2O2.ClH/c1-15-7-14-12-4-2-3-11(10(12)5-6-18-14)13-8-17-9-16-13;/h2-4,8-9,14-15H,5-7H2,1H3;1H/t14-;/m0./s1.
What are the key properties of N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 137460251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).