N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine

C18H29NOS — CID 79323052

IUPACN-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1COC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NOS/c1-5-10-19-17(13-21-16-11-20-12-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyAEUTZSFVDYHARD-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.16
Rot. Bonds7

About N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine

N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 79323052) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine
PubChem CID79323052
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1COC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NOS/c1-5-10-19-17(13-21-16-11-20-12-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyAEUTZSFVDYHARD-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine
CID 79332413
N-[2-(oxetan-3-ylsulfanyl)-1-(4-propylphenyl)ethyl]propan-1-amine
CID 79333233
N-ethyl-1-(4-ethylphenyl)-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332301
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
1-(4-tert-butylphenyl)-N-propylethane-1,2-diamine
CID 62066764
N-[2-cyclopentylsulfanyl-1-(4-propylphenyl)ethyl]propan-1-amine
CID 64628015
N-[2-(3-methylcyclohexyl)sulfanyl-1-(4-methylphenyl)ethyl]propan-1-amine
CID 64633385
1-(4-tert-butylphenyl)-3-methoxy-N-propylpropan-1-amine
CID 55085543
1-(4-tert-butylphenyl)-N-propylhex-4-yn-1-amine
CID 105037317
3-(4-tert-butylphenyl)-3-(propylamino)propanamide
CID 65236000
N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
CID 64626571
1-(2,5-dimethylphenyl)-N-ethyl-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332878

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine (CID 79323052) is N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSC1COC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is AEUTZSFVDYHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-5-10-19-17(13-21-16-11-20-12-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-2-(oxetan-3-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 79323052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).