2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline

C14H22N2OS — CID 83002240

IUPAC2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline
SMILESCC(C)Oc1cc(N2CCCSCC2)ccc1N
InChIInChI=1S/C14H22N2OS/c1-11(2)17-14-10-12(4-5-13(14)15)16-6-3-8-18-9-7-16/h4-5,10-11H,3,6-9,15H2,1-2H3
InChIKeyICWBNUYZMBWWID-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.00
Rot. Bonds3

About 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline

2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline (PubChem CID 83002240) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline.

Molecular Properties

Compound Name2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline
PubChem CID83002240
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline
SMILESCC(C)Oc1cc(N2CCCSCC2)ccc1N
InChIInChI=1S/C14H22N2OS/c1-11(2)17-14-10-12(4-5-13(14)15)16-6-3-8-18-9-7-16/h4-5,10-11H,3,6-9,15H2,1-2H3
InChIKeyICWBNUYZMBWWID-UHFFFAOYSA-N
XLogP3.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline?
The IUPAC name of 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline (CID 83002240) is 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline.
What is the SMILES notation for 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline?
The canonical SMILES for 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline is CC(C)Oc1cc(N2CCCSCC2)ccc1N.
What is the InChIKey of 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline?
The InChIKey is ICWBNUYZMBWWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11(2)17-14-10-12(4-5-13(14)15)16-6-3-8-18-9-7-16/h4-5,10-11H,3,6-9,15H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline?
2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline has a molecular weight of 266.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline is sourced from PubChem (CID 83002240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).