1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol

C15H23NO4S — CID 103876268

IUPAC1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C15H23NO4S/c1-18-10-12(17)3-4-16-9-11-7-13-14(8-15(11)21-2)20-6-5-19-13/h7-8,12,16-17H,3-6,9-10H2,1-2H3
InChIKeyOJJXNWCZMPGHBI-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.67
Rot. Bonds8

About 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol

1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol (PubChem CID 103876268) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
PubChem CID103876268
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C15H23NO4S/c1-18-10-12(17)3-4-16-9-11-7-13-14(8-15(11)21-2)20-6-5-19-13/h7-8,12,16-17H,3-6,9-10H2,1-2H3
InChIKeyOJJXNWCZMPGHBI-UHFFFAOYSA-N
XLogP1.67
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol with MolForge

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Related Compounds

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
2-methoxy-2-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 115656312
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
CID 103876219
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
CID 103876226
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol (CID 103876268) is 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol is COCC(O)CCNCc1cc2c(cc1SC)OCCO2.
What is the InChIKey of 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol?
The InChIKey is OJJXNWCZMPGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-18-10-12(17)3-4-16-9-11-7-13-14(8-15(11)21-2)20-6-5-19-13/h7-8,12,16-17H,3-6,9-10H2,1-2H3.
What are the key properties of 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol?
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol has a molecular weight of 313.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol is sourced from PubChem (CID 103876268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).