N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine

C15H23NOS — CID 63100221

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
SMILESCc1ccc(SCCNC2CCOCC2)cc1C
InChIInChI=1S/C15H23NOS/c1-12-3-4-15(11-13(12)2)18-10-7-16-14-5-8-17-9-6-14/h3-4,11,14,16H,5-10H2,1-2H3
InChIKeyWDELQFTUQQYBHP-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.16
Rot. Bonds5

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine

N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine (PubChem CID 63100221) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
PubChem CID63100221
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
SMILESCc1ccc(SCCNC2CCOCC2)cc1C
InChIInChI=1S/C15H23NOS/c1-12-3-4-15(11-13(12)2)18-10-7-16-14-5-8-17-9-6-14/h3-4,11,14,16H,5-10H2,1-2H3
InChIKeyWDELQFTUQQYBHP-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.16
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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Related Compounds

N-[2-(4-methoxyphenyl)sulfanylethyl]oxan-4-amine
CID 63100220
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
CID 55092477
N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
CID 63098142
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 61068047
N-(2-phenylsulfanylethyl)oxolan-3-amine
CID 63335095
N-(2-pyrimidin-2-ylsulfanylethyl)oxan-4-amine
CID 63098672
N-[2-(2,5-dimethylphenoxy)ethyl]oxan-4-amine
CID 63099519
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
CID 61385788
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine
CID 136573463
N-[(2,4,5-trimethylphenyl)methyl]oxan-4-amine
CID 43778528

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine (CID 63100221) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine is Cc1ccc(SCCNC2CCOCC2)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine?
The InChIKey is WDELQFTUQQYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12-3-4-15(11-13(12)2)18-10-7-16-14-5-8-17-9-6-14/h3-4,11,14,16H,5-10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine has a molecular weight of 265.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine is sourced from PubChem (CID 63100221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).