N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine

C12H19NOS — CID 117032918

IUPACN-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine
SMILESCCOc1ccc(SCNC(C)C)cc1
InChIInChI=1S/C12H19NOS/c1-4-14-11-5-7-12(8-6-11)15-9-13-10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyJJVLLEWHYDUTIE-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.13
Rot. Bonds6

About N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine

N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine (PubChem CID 117032918) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine
PubChem CID117032918
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine
SMILESCCOc1ccc(SCNC(C)C)cc1
InChIInChI=1S/C12H19NOS/c1-4-14-11-5-7-12(8-6-11)15-9-13-10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyJJVLLEWHYDUTIE-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276
(4-ethoxyphenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848489
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
S-(4-ethoxyphenyl)thiohydroxylamine
CID 117033765
1-ethoxy-4-[(4-ethoxyphenyl)tetrasulfanyl]benzene
CID 54464789
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 86912273
1-ethoxy-4-methoxysulfanylbenzene
CID 117035958
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62674964

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine?
The IUPAC name of N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine (CID 117032918) is N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine is CCOc1ccc(SCNC(C)C)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine?
The InChIKey is JJVLLEWHYDUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-4-14-11-5-7-12(8-6-11)15-9-13-10(2)3/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine?
N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine has a molecular weight of 225.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)sulfanylmethyl]propan-2-amine is sourced from PubChem (CID 117032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).