6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol

C20H23NO2 — CID 72547479

IUPAC6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
SMILESC[C@@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m1/s1
InChIKeyBKTBRJMYHRKCFT-CQSZACIVSA-N
MW309.41 g/mol
LogP4.43
Rot. Bonds4

About 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol

6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol (PubChem CID 72547479) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol.

Molecular Properties

Compound Name6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
PubChem CID72547479
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
SMILESC[C@@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m1/s1
InChIKeyBKTBRJMYHRKCFT-CQSZACIVSA-N
XLogP4.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The IUPAC name of 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol (CID 72547479) is 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol.
What is the SMILES notation for 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The canonical SMILES for 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol is C[C@@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2.
What is the InChIKey of 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The InChIKey is BKTBRJMYHRKCFT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol has a molecular weight of 309.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol is sourced from PubChem (CID 72547479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).