N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C16H20N4O2 — CID 95979112

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCc1nnc2n1C[C@@H](CNCc1cccc3c1OCO3)CC2
InChIInChI=1S/C16H20N4O2/c1-11-18-19-15-6-5-12(9-20(11)15)7-17-8-13-3-2-4-14-16(13)22-10-21-14/h2-4,12,17H,5-10H2,1H3/t12-/m1/s1
InChIKeyHIWJBZMUTGGAKZ-GFCCVEGCSA-N
MW300.36 g/mol
LogP1.67
Rot. Bonds4

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

N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 95979112) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID95979112
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCc1nnc2n1C[C@@H](CNCc1cccc3c1OCO3)CC2
InChIInChI=1S/C16H20N4O2/c1-11-18-19-15-6-5-12(9-20(11)15)7-17-8-13-3-2-4-14-16(13)22-10-21-14/h2-4,12,17H,5-10H2,1H3/t12-/m1/s1
InChIKeyHIWJBZMUTGGAKZ-GFCCVEGCSA-N
XLogP1.67
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95607549
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 97009472
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 56780979
N-methyl-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95732943
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95610736
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
CID 95261239
1-(1,3-benzodioxol-4-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 61211714

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 95979112) is N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is Cc1nnc2n1C[C@@H](CNCc1cccc3c1OCO3)CC2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is HIWJBZMUTGGAKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-18-19-15-6-5-12(9-20(11)15)7-17-8-13-3-2-4-14-16(13)22-10-21-14/h2-4,12,17H,5-10H2,1H3/t12-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 300.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 95979112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).