(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol

C20H25NO5 — CID 14183462

IUPAC(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2[C@@H]1O
InChIInChI=1S/C20H25NO5/c1-23-17-8-5-9-18(24-2)20(17)25-11-10-21-12-14-13-26-16-7-4-3-6-15(16)19(14)22/h3-9,14,19,21-22H,10-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyBNRLKFFGYHKKQM-IFXJQAMLSA-N
MW359.42 g/mol
LogP2.41
Rot. Bonds8

About (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol

(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 14183462) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
PubChem CID14183462
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2[C@@H]1O
InChIInChI=1S/C20H25NO5/c1-23-17-8-5-9-18(24-2)20(17)25-11-10-21-12-14-13-26-16-7-4-3-6-15(16)19(14)22/h3-9,14,19,21-22H,10-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyBNRLKFFGYHKKQM-IFXJQAMLSA-N
XLogP2.41
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
2-(2,6-dimethoxyphenoxy)-N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]ethanamine
CID 11135150
2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
CID 25131193
N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 11037922
2-methoxy-N-[[2-(2-methoxyphenyl)cyclopropyl]methyl]ethanamine
CID 62714428
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
CID 11994797
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405504
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
CID 71817546
(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 10071410
3-(2,6-dimethoxyphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62571933
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxypropan-1-amine
CID 62572083
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 79226040

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol (CID 14183462) is (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol is COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2[C@@H]1O.
What is the InChIKey of (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is BNRLKFFGYHKKQM-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H25NO5/c1-23-17-8-5-9-18(24-2)20(17)25-11-10-21-12-14-13-26-16-7-4-3-6-15(16)19(14)22/h3-9,14,19,21-22H,10-13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol?
(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 359.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 14183462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).