1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C19H32N2O3S — CID 45215491

IUPAC1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCCCCNCc1ccc(OCC(O)CN2CCSCC2)c(OC)c1
InChIInChI=1S/C19H32N2O3S/c1-3-4-7-20-13-16-5-6-18(19(12-16)23-2)24-15-17(22)14-21-8-10-25-11-9-21/h5-6,12,17,20,22H,3-4,7-11,13-15H2,1-2H3
InChIKeyRBEQUUHLFWVQAN-UHFFFAOYSA-N
MW368.54 g/mol
LogP2.37
Rot. Bonds11

About 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45215491) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45215491
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCCCCNCc1ccc(OCC(O)CN2CCSCC2)c(OC)c1
InChIInChI=1S/C19H32N2O3S/c1-3-4-7-20-13-16-5-6-18(19(12-16)23-2)24-15-17(22)14-21-8-10-25-11-9-21/h5-6,12,17,20,22H,3-4,7-11,13-15H2,1-2H3
InChIKeyRBEQUUHLFWVQAN-UHFFFAOYSA-N
XLogP2.37
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45215491) is 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is CCCCNCc1ccc(OCC(O)CN2CCSCC2)c(OC)c1.
What is the InChIKey of 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is RBEQUUHLFWVQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-3-4-7-20-13-16-5-6-18(19(12-16)23-2)24-15-17(22)14-21-8-10-25-11-9-21/h5-6,12,17,20,22H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 368.54 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45215491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).