3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine

C15H25NOS — CID 66226314

IUPAC3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(OCCCSCC(C)CN)c1
InChIInChI=1S/C15H25NOS/c1-12-5-6-14(3)15(9-12)17-7-4-8-18-11-13(2)10-16/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3
InChIKeyXADDMYYOQOWOGA-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.40
Rot. Bonds8

About 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine

3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66226314) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
PubChem CID66226314
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
SMILESCc1ccc(C)c(OCCCSCC(C)CN)c1
InChIInChI=1S/C15H25NOS/c1-12-5-6-14(3)15(9-12)17-7-4-8-18-11-13(2)10-16/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3
InChIKeyXADDMYYOQOWOGA-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.40
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

2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
CID 66220083
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
CID 66225217
(2,5-dimethylphenoxy)methanamine
CID 89376053
1,4-dimethyl-2-pentoxybenzene
CID 59184214
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
CID 79130161
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol
CID 66105575

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine (CID 66226314) is 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine is Cc1ccc(C)c(OCCCSCC(C)CN)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is XADDMYYOQOWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12-5-6-14(3)15(9-12)17-7-4-8-18-11-13(2)10-16/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3.
What are the key properties of 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine?
3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).