(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine

C18H21N3O2 — CID 167859869

IUPAC(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCC1=Cc2ccccc2OC1
InChIInChI=1S/C18H21N3O2/c1-21-8-7-19-18(21)17-15(6-9-22-17)20-11-13-10-14-4-2-3-5-16(14)23-12-13/h2-5,7-8,10,15,17,20H,6,9,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyZQTKSEZNWFWHII-RDJZCZTQSA-N
MW311.38 g/mol
LogP2.32
Rot. Bonds4

About (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine

(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine (PubChem CID 167859869) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
PubChem CID167859869
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCC1=Cc2ccccc2OC1
InChIInChI=1S/C18H21N3O2/c1-21-8-7-19-18(21)17-15(6-9-22-17)20-11-13-10-14-4-2-3-5-16(14)23-12-13/h2-5,7-8,10,15,17,20H,6,9,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyZQTKSEZNWFWHII-RDJZCZTQSA-N
XLogP2.32
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine (CID 167859869) is (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine is Cn1ccnc1[C@H]1OCC[C@@H]1NCC1=Cc2ccccc2OC1.
What is the InChIKey of (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine?
The InChIKey is ZQTKSEZNWFWHII-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-8-7-19-18(21)17-15(6-9-22-17)20-11-13-10-14-4-2-3-5-16(14)23-12-13/h2-5,7-8,10,15,17,20H,6,9,11-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine?
(2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine has a molecular weight of 311.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2H-chromen-3-ylmethyl)-2-(1-methylimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 167859869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).