(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol

C17H17F2NO4 — CID 95294761

IUPAC(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
SMILESCOc1cc(CNC[C@@H](O)c2ccc(F)cc2F)cc2c1OCO2
InChIInChI=1S/C17H17F2NO4/c1-22-15-4-10(5-16-17(15)24-9-23-16)7-20-8-14(21)12-3-2-11(18)6-13(12)19/h2-6,14,20-21H,7-9H2,1H3/t14-/m1/s1
InChIKeyLXRUOHDHLJGGOQ-CQSZACIVSA-N
MW337.32 g/mol
LogP2.53
Rot. Bonds6

About (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol

(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (PubChem CID 95294761) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
PubChem CID95294761
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
SMILESCOc1cc(CNC[C@@H](O)c2ccc(F)cc2F)cc2c1OCO2
InChIInChI=1S/C17H17F2NO4/c1-22-15-4-10(5-16-17(15)24-9-23-16)7-20-8-14(21)12-3-2-11(18)6-13(12)19/h2-6,14,20-21H,7-9H2,1H3/t14-/m1/s1
InChIKeyLXRUOHDHLJGGOQ-CQSZACIVSA-N
XLogP2.53
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol with MolForge

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Related Compounds

[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
CID 47627014
3-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]pentan-1-ol
CID 115689768
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
(1S)-2-(benzylamino)-1-(4-fluoro-2-methoxyphenyl)ethanol
CID 72725320
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The IUPAC name of (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (CID 95294761) is (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol.
What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol is COc1cc(CNC[C@@H](O)c2ccc(F)cc2F)cc2c1OCO2.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
The InChIKey is LXRUOHDHLJGGOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F2NO4/c1-22-15-4-10(5-16-17(15)24-9-23-16)7-20-8-14(21)12-3-2-11(18)6-13(12)19/h2-6,14,20-21H,7-9H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol?
(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol has a molecular weight of 337.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol is sourced from PubChem (CID 95294761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).