N-ethyl-3-methylaniline;sulfuric acid

C9H15NO4S — CID 161001051

IUPACN-ethyl-3-methylaniline;sulfuric acid
SMILESCCNc1cccc(C)c1.O=S(=O)(O)O
InChIInChI=1S/C9H13N.H2O4S/c1-3-10-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7,10H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyTVWOXTNUROBGNT-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.77
Rot. Bonds2

About N-ethyl-3-methylaniline;sulfuric acid

N-ethyl-3-methylaniline;sulfuric acid (PubChem CID 161001051) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is N-ethyl-3-methylaniline;sulfuric acid.

Molecular Properties

Compound NameN-ethyl-3-methylaniline;sulfuric acid
PubChem CID161001051
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC NameN-ethyl-3-methylaniline;sulfuric acid
SMILESCCNc1cccc(C)c1.O=S(=O)(O)O
InChIInChI=1S/C9H13N.H2O4S/c1-3-10-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7,10H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyTVWOXTNUROBGNT-UHFFFAOYSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-ethyl-3-methylaniline;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
bis(N-ethylaniline);sulfuric acid
CID 172710683
4-(ethylamino)-N-(3-methylphenyl)benzenesulfonamide
CID 62148415
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
sulfuric acid;1,3-xylene
CID 70361760
(3-methylphenyl)sulfamic acid
CID 10307955
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
(2S)-2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 94090675
2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 47207048
3-(ethylamino)phenol
CID 578991
2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylaniline;sulfuric acid?
The IUPAC name of N-ethyl-3-methylaniline;sulfuric acid (CID 161001051) is N-ethyl-3-methylaniline;sulfuric acid.
What is the SMILES notation for N-ethyl-3-methylaniline;sulfuric acid?
The canonical SMILES for N-ethyl-3-methylaniline;sulfuric acid is CCNc1cccc(C)c1.O=S(=O)(O)O.
What is the InChIKey of N-ethyl-3-methylaniline;sulfuric acid?
The InChIKey is TVWOXTNUROBGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.H2O4S/c1-3-10-9-6-4-5-8(2)7-9;1-5(2,3)4/h4-7,10H,3H2,1-2H3;(H2,1,2,3,4).
What are the key properties of N-ethyl-3-methylaniline;sulfuric acid?
N-ethyl-3-methylaniline;sulfuric acid has a molecular weight of 233.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylaniline;sulfuric acid is sourced from PubChem (CID 161001051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).