(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C18H24N4O — CID 95138472

IUPAC(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1C[C@H](NCc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C18H24N4O/c1-12(2)18-21-20-17-6-4-15(11-22(17)18)19-10-13-3-5-16-14(9-13)7-8-23-16/h3,5,9,12,15,19H,4,6-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyVORQUCYYPFSHSE-OAHLLOKOSA-N
MW312.42 g/mol
LogP2.44
Rot. Bonds4

About (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 95138472) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound Name(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID95138472
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1C[C@H](NCc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C18H24N4O/c1-12(2)18-21-20-17-6-4-15(11-22(17)18)19-10-13-3-5-16-14(9-13)7-8-23-16/h3,5,9,12,15,19H,4,6-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyVORQUCYYPFSHSE-OAHLLOKOSA-N
XLogP2.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine with MolForge

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Related Compounds

(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 86772945
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
CID 115150163
(5S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-amine
CID 129356763
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
(6R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 95149718
1-cyclohexyl-N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethylethane-1,2-diamine
CID 78903432
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 95138472) is (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is CC(C)c1nnc2n1C[C@H](NCc1ccc3c(c1)CCO3)CC2.
What is the InChIKey of (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is VORQUCYYPFSHSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12(2)18-21-20-17-6-4-15(11-22(17)18)19-10-13-3-5-16-14(9-13)7-8-23-16/h3,5,9,12,15,19H,4,6-8,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
(6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 312.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 95138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).