N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

C18H29NOS — CID 62579125

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc(C(C)(C)C)cc1)C1CCCO1
InChIInChI=1S/C18H29NOS/c1-14(17-6-5-12-20-17)19-11-13-21-16-9-7-15(8-10-16)18(2,3)4/h7-10,14,17,19H,5-6,11-13H2,1-4H3
InChIKeyQTLOHJSZKYUSGH-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.23
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 62579125) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID62579125
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc(C(C)(C)C)cc1)C1CCCO1
InChIInChI=1S/C18H29NOS/c1-14(17-6-5-12-20-17)19-11-13-21-16-9-7-15(8-10-16)18(2,3)4/h7-10,14,17,19H,5-6,11-13H2,1-4H3
InChIKeyQTLOHJSZKYUSGH-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (CID 62579125) is N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is CC(NCCSc1ccc(C(C)(C)C)cc1)C1CCCO1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is QTLOHJSZKYUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-14(17-6-5-12-20-17)19-11-13-21-16-9-7-15(8-10-16)18(2,3)4/h7-10,14,17,19H,5-6,11-13H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 307.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 62579125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).