4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol

C14H23ClN2O2S — CID 114948480

IUPAC4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol
SMILESCC(N)C(c1ccc(Cl)s1)N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H23ClN2O2S/c1-10(16)13(11-3-4-12(15)20-11)17(2)9-14(18)5-7-19-8-6-14/h3-4,10,13,18H,5-9,16H2,1-2H3
InChIKeyVUFMETULQYDOOQ-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.26
Rot. Bonds5

About 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol

4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol (PubChem CID 114948480) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol
PubChem CID114948480
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol
SMILESCC(N)C(c1ccc(Cl)s1)N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H23ClN2O2S/c1-10(16)13(11-3-4-12(15)20-11)17(2)9-14(18)5-7-19-8-6-14/h3-4,10,13,18H,5-9,16H2,1-2H3
InChIKeyVUFMETULQYDOOQ-UHFFFAOYSA-N
XLogP2.26
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol (CID 114948480) is 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol is CC(N)C(c1ccc(Cl)s1)N(C)CC1(O)CCOCC1.
What is the InChIKey of 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol?
The InChIKey is VUFMETULQYDOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-10(16)13(11-3-4-12(15)20-11)17(2)9-14(18)5-7-19-8-6-14/h3-4,10,13,18H,5-9,16H2,1-2H3.
What are the key properties of 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol?
4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol has a molecular weight of 318.87 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114948480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).