1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite

C12H19NO3S — CID 91035286

IUPAC1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite
SMILESCCN(CC(C)OS(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H19NO3S/c1-4-13(9-11(3)16-17(14)15)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,14,15)
InChIKeyZOFAIGUIZFOZQK-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.36
Rot. Bonds6

About 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite

1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite (PubChem CID 91035286) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite
PubChem CID91035286
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite
SMILESCCN(CC(C)OS(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H19NO3S/c1-4-13(9-11(3)16-17(14)15)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,14,15)
InChIKeyZOFAIGUIZFOZQK-UHFFFAOYSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethyl-3-methylanilino)-2-methyl-1-phenylpropan-1-ol
CID 62619514
1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133401
1-N-ethyl-1-N-(3-methylphenyl)hexane-1,2-diamine
CID 61077134
N'-ethyl-N'-(3-methylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 20811771
N-[2-(1-ethoxyethoxy)ethyl]-N-ethyl-3-methylaniline
CID 131710840
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
2-(N-ethyl-3-methylanilino)-1-pyridin-3-ylethanol
CID 82216494
2-(N-ethyl-3-methylanilino)-1-(furan-2-yl)ethanol
CID 82216584
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
3-(N-ethyl-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 62272248
1-(N-ethyl-3-methylanilino)-3-methoxypropan-2-one
CID 107507164
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite?
The IUPAC name of 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite (CID 91035286) is 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite.
What is the SMILES notation for 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite?
The canonical SMILES for 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite is CCN(CC(C)OS(=O)O)c1cccc(C)c1.
What is the InChIKey of 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite?
The InChIKey is ZOFAIGUIZFOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-13(9-11(3)16-17(14)15)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite?
1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite has a molecular weight of 257.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite is sourced from PubChem (CID 91035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).