2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate

C9H12ClNO4S — CID 88761525

IUPAC2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
SMILESCc1c(Cl)cccc1NCCOS(=O)(=O)O
InChIInChI=1S/C9H12ClNO4S/c1-7-8(10)3-2-4-9(7)11-5-6-15-16(12,13)14/h2-4,11H,5-6H2,1H3,(H,12,13,14)
InChIKeyWFGOMNVXRALUCV-UHFFFAOYSA-N
MW265.72 g/mol
LogP1.88
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate

2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate (PubChem CID 88761525) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
PubChem CID88761525
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Name2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
SMILESCc1c(Cl)cccc1NCCOS(=O)(=O)O
InChIInChI=1S/C9H12ClNO4S/c1-7-8(10)3-2-4-9(7)11-5-6-15-16(12,13)14/h2-4,11H,5-6H2,1H3,(H,12,13,14)
InChIKeyWFGOMNVXRALUCV-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961642
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
3-chloro-2-methyl-N-octylaniline
CID 43129192
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
3-chloro-2-methyl-N-(4-methylpentyl)aniline
CID 83155980
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020
(2R)-1-(3-chloro-2-methylanilino)propan-2-ol
CID 39240251
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54807478
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate?
The IUPAC name of 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate (CID 88761525) is 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate?
The canonical SMILES for 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate is Cc1c(Cl)cccc1NCCOS(=O)(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate?
The InChIKey is WFGOMNVXRALUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S/c1-7-8(10)3-2-4-9(7)11-5-6-15-16(12,13)14/h2-4,11H,5-6H2,1H3,(H,12,13,14).
What are the key properties of 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate?
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate has a molecular weight of 265.72 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate is sourced from PubChem (CID 88761525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).