1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine

C12H19NOS2 — CID 123873902

IUPAC1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
SMILESCSSNC(C)COc1c(C)cccc1C
InChIInChI=1S/C12H19NOS2/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-16-15-4/h5-7,11,13H,8H2,1-4H3
InChIKeyPBUDGFHLXHSTIH-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.59
Rot. Bonds6

About 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine

1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine (PubChem CID 123873902) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
PubChem CID123873902
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
SMILESCSSNC(C)COc1c(C)cccc1C
InChIInChI=1S/C12H19NOS2/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-16-15-4/h5-7,11,13H,8H2,1-4H3
InChIKeyPBUDGFHLXHSTIH-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2,6-dimethylphenoxy)-N-[(2R)-1-methylsulfanylpropan-2-yl]propan-2-amine
CID 29185170
1-(2,6-dimethylphenoxy)-N-(2-methoxyethyl)propan-2-amine;hydrochloride
CID 164623376
2-(2-isocyanopropoxy)-1,3-dimethylbenzene
CID 71319489
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3839296
4-[[1-(2,6-dimethylphenoxy)propan-2-ylamino]methyl]-3-methylphenol
CID 154293531
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
(3R)-N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]oxolan-3-amine
CID 99849083
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine?
The IUPAC name of 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine (CID 123873902) is 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine is CSSNC(C)COc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine?
The InChIKey is PBUDGFHLXHSTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-16-15-4/h5-7,11,13H,8H2,1-4H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine?
1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine has a molecular weight of 257.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine is sourced from PubChem (CID 123873902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).