3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol

C14H23NOS — CID 115225125

IUPAC3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol
SMILESCC(C)Oc1ccc(CCNCCCS)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)16-14-6-4-13(5-7-14)8-10-15-9-3-11-17/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeyPHMHPNGWNMZRJJ-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.93
Rot. Bonds8

About 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol

3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol (PubChem CID 115225125) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol
PubChem CID115225125
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol
SMILESCC(C)Oc1ccc(CCNCCCS)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)16-14-6-4-13(5-7-14)8-10-15-9-3-11-17/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeyPHMHPNGWNMZRJJ-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-ethoxyphenyl)ethylamino]propane-1-thiol
CID 115225112
2-methyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,4-diamine
CID 115203390
3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine
CID 115200801
N-ethyl-5-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 65300939
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557
2-[[2-(4-propan-2-yloxyphenyl)ethylamino]methyl]butan-1-ol
CID 115251014
3-[2-(4-bromophenyl)ethylamino]propane-1-thiol
CID 115225083
2-[2-(4-propan-2-yloxyphenyl)ethylamino]acetamide
CID 115260110
3-methyl-5-(4-propan-2-yloxyphenyl)-N-propylpentan-1-amine
CID 65304249
copper;3-(4-propan-2-yloxyphenyl)propan-1-ol
CID 70633990
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
3-methyl-2-[2-(4-propan-2-yloxyphenyl)ethylamino]butan-1-ol
CID 115137707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol (CID 115225125) is 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol is CC(C)Oc1ccc(CCNCCCS)cc1.
What is the InChIKey of 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol?
The InChIKey is PHMHPNGWNMZRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)16-14-6-4-13(5-7-14)8-10-15-9-3-11-17/h4-7,12,15,17H,3,8-11H2,1-2H3.
What are the key properties of 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol?
3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propan-2-yloxyphenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).