4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline

C14H23NOS — CID 107748158

IUPAC4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline
SMILESCC(C)CCSc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-10(2)7-8-17-12-5-6-13(15)14(9-12)16-11(3)4/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyCOXZQZVPTDDIHM-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.19
Rot. Bonds6

About 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline

4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline (PubChem CID 107748158) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline
PubChem CID107748158
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline
SMILESCC(C)CCSc1ccc(N)c(OC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-10(2)7-8-17-12-5-6-13(15)14(9-12)16-11(3)4/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyCOXZQZVPTDDIHM-UHFFFAOYSA-N
XLogP4.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline?
The IUPAC name of 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline (CID 107748158) is 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline is CC(C)CCSc1ccc(N)c(OC(C)C)c1.
What is the InChIKey of 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline?
The InChIKey is COXZQZVPTDDIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(2)7-8-17-12-5-6-13(15)14(9-12)16-11(3)4/h5-6,9-11H,7-8,15H2,1-4H3.
What are the key properties of 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline?
4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline has a molecular weight of 253.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline is sourced from PubChem (CID 107748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).