2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one

C19H21NO3 — CID 142891560

IUPAC2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC([C@H](O)CNCc1ccccc1)O2
InChIInChI=1S/C19H21NO3/c1-13-7-8-18-15(9-13)16(21)10-19(23-18)17(22)12-20-11-14-5-3-2-4-6-14/h2-9,17,19-20,22H,10-12H2,1H3/t17-,19?/m1/s1
InChIKeySHQWMTVXJFREDG-DUSLRRAJSA-N
MW311.38 g/mol
LogP2.48
Rot. Bonds5

About 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one

2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 142891560) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one
PubChem CID142891560
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC([C@H](O)CNCc1ccccc1)O2
InChIInChI=1S/C19H21NO3/c1-13-7-8-18-15(9-13)16(21)10-19(23-18)17(22)12-20-11-14-5-3-2-4-6-14/h2-9,17,19-20,22H,10-12H2,1H3/t17-,19?/m1/s1
InChIKeySHQWMTVXJFREDG-DUSLRRAJSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one (CID 142891560) is 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one is Cc1ccc2c(c1)C(=O)CC([C@H](O)CNCc1ccccc1)O2.
What is the InChIKey of 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is SHQWMTVXJFREDG-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-7-8-18-15(9-13)16(21)10-19(23-18)17(22)12-20-11-14-5-3-2-4-6-14/h2-9,17,19-20,22H,10-12H2,1H3/t17-,19?/m1/s1.
What are the key properties of 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one?
2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 142891560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).