N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine

C18H29NOS — CID 105053011

IUPACN-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C18H29NOS/c1-7-19-16(13-8-10-14(21-6)11-9-13)15-12-17(2,3)20-18(15,4)5/h8-11,15-16,19H,7,12H2,1-6H3
InChIKeyZPXSRILNQJMYRL-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.65
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine

N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine (PubChem CID 105053011) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
PubChem CID105053011
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C18H29NOS/c1-7-19-16(13-8-10-14(21-6)11-9-13)15-12-17(2,3)20-18(15,4)5/h8-11,15-16,19H,7,12H2,1-6H3
InChIKeyZPXSRILNQJMYRL-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(4-methylsulfanylphenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 105053060
N-[(6-methyl-3-pyridinyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105189219
N-[(4-bromophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622827
N-[(2-bromo-3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105053129
N-[(2,3-dimethylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105052792
N-[(3-fluoro-4-pyridinyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 114623400
N-[(2,4-dichlorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine
CID 105052961
N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
CID 105027812
1-(4-bromophenyl)-N-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 114622787
N-[(3-fluorophenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622794
N-[(2,2-dimethylcyclopropyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 107001147
N-[pyridin-3-yl-(2,2,5,5-tetramethyloxolan-3-yl)methyl]propan-1-amine
CID 114622846

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine (CID 105053011) is N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)C1CC(C)(C)OC1(C)C.
What is the InChIKey of N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
The InChIKey is ZPXSRILNQJMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-7-19-16(13-8-10-14(21-6)11-9-13)15-12-17(2,3)20-18(15,4)5/h8-11,15-16,19H,7,12H2,1-6H3.
What are the key properties of N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine?
N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine has a molecular weight of 307.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 105053011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).