3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine

C13H28N2OS — CID 55089131

IUPAC3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
SMILESCC(C)OCCCNCCN1CCCSCC1
InChIInChI=1S/C13H28N2OS/c1-13(2)16-10-3-5-14-6-8-15-7-4-11-17-12-9-15/h13-14H,3-12H2,1-2H3
InChIKeyBODRSHDQCNDHGI-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.83
Rot. Bonds8

About 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine

3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine (PubChem CID 55089131) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
PubChem CID55089131
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
SMILESCC(C)OCCCNCCN1CCCSCC1
InChIInChI=1S/C13H28N2OS/c1-13(2)16-10-3-5-14-6-8-15-7-4-11-17-12-9-15/h13-14H,3-12H2,1-2H3
InChIKeyBODRSHDQCNDHGI-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The IUPAC name of 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine (CID 55089131) is 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine is CC(C)OCCCNCCN1CCCSCC1.
What is the InChIKey of 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The InChIKey is BODRSHDQCNDHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-13(2)16-10-3-5-14-6-8-15-7-4-11-17-12-9-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine has a molecular weight of 260.45 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 55089131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).