5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride

C14H21Cl2N5O — CID 154916771

IUPAC5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride
SMILESCN1Cc2ccccc2CC1CNc1nnc(CN)o1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-19-9-11-5-3-2-4-10(11)6-12(19)8-16-14-18-17-13(7-15)20-14;;/h2-5,12H,6-9,15H2,1H3,(H,16,18);2*1H
InChIKeyRJJXACXEVAZDNW-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.84
Rot. Bonds4

About 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride

5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride (PubChem CID 154916771) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride
PubChem CID154916771
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride
SMILESCN1Cc2ccccc2CC1CNc1nnc(CN)o1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-19-9-11-5-3-2-4-10(11)6-12(19)8-16-14-18-17-13(7-15)20-14;;/h2-5,12H,6-9,15H2,1H3,(H,16,18);2*1H
InChIKeyRJJXACXEVAZDNW-UHFFFAOYSA-N
XLogP1.84
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride (CID 154916771) is 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride is CN1Cc2ccccc2CC1CNc1nnc(CN)o1.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride?
The InChIKey is RJJXACXEVAZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-19-9-11-5-3-2-4-10(11)6-12(19)8-16-14-18-17-13(7-15)20-14;;/h2-5,12H,6-9,15H2,1H3,(H,16,18);2*1H.
What are the key properties of 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride?
5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride is sourced from PubChem (CID 154916771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).