N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C19H26N4O2 — CID 95751317

IUPACN-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESC=C(C)COc1cc(CNC[C@H]2CCc3nncn3C2)ccc1OC
InChIInChI=1S/C19H26N4O2/c1-14(2)12-25-18-8-15(4-6-17(18)24-3)9-20-10-16-5-7-19-22-21-13-23(19)11-16/h4,6,8,13,16,20H,1,5,7,9-12H2,2-3H3/t16-/m1/s1
InChIKeyAJKNNYZMKSCFNP-MRXNPFEDSA-N
MW342.44 g/mol
LogP2.59
Rot. Bonds8

About N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 95751317) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID95751317
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESC=C(C)COc1cc(CNC[C@H]2CCc3nncn3C2)ccc1OC
InChIInChI=1S/C19H26N4O2/c1-14(2)12-25-18-8-15(4-6-17(18)24-3)9-20-10-16-5-7-19-22-21-13-23(19)11-16/h4,6,8,13,16,20H,1,5,7,9-12H2,2-3H3/t16-/m1/s1
InChIKeyAJKNNYZMKSCFNP-MRXNPFEDSA-N
XLogP2.59
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 95751317) is N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is C=C(C)COc1cc(CNC[C@H]2CCc3nncn3C2)ccc1OC.
What is the InChIKey of N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is AJKNNYZMKSCFNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14(2)12-25-18-8-15(4-6-17(18)24-3)9-20-10-16-5-7-19-22-21-13-23(19)11-16/h4,6,8,13,16,20H,1,5,7,9-12H2,2-3H3/t16-/m1/s1.
What are the key properties of N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 342.44 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 95751317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).