3-(3,5-dimethoxyanilino)propyl hydrogen sulfite

C11H17NO5S — CID 57217262

IUPAC3-(3,5-dimethoxyanilino)propyl hydrogen sulfite
SMILESCOc1cc(NCCCOS(=O)O)cc(OC)c1
InChIInChI=1S/C11H17NO5S/c1-15-10-6-9(7-11(8-10)16-2)12-4-3-5-17-18(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWHFVIPKCIMKXFQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.66
Rot. Bonds8

About 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite

3-(3,5-dimethoxyanilino)propyl hydrogen sulfite (PubChem CID 57217262) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)propyl hydrogen sulfite
PubChem CID57217262
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name3-(3,5-dimethoxyanilino)propyl hydrogen sulfite
SMILESCOc1cc(NCCCOS(=O)O)cc(OC)c1
InChIInChI=1S/C11H17NO5S/c1-15-10-6-9(7-11(8-10)16-2)12-4-3-5-17-18(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWHFVIPKCIMKXFQ-UHFFFAOYSA-N
XLogP1.66
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite 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

3,5-dimethoxy-N-pentylaniline
CID 28575532
methyl 3-(3,5-dimethoxyanilino)propanoate
CID 12903398
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
N-(2-ethoxyethyl)-3,5-dimethoxyaniline
CID 43387851
6-(3-bromo-5-methoxyanilino)hexan-1-ol
CID 113343359
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448
3,5-dimethoxy-N-(4-phenylbutyl)aniline
CID 114333116
N-butyl-2-(3,5-dimethoxyanilino)acetamide
CID 32913276
2-fluoroethyl N-(3,5-dimethoxyphenyl)carbamate
CID 13298348
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113102102

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite?
The IUPAC name of 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite (CID 57217262) is 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite?
The canonical SMILES for 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite is COc1cc(NCCCOS(=O)O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite?
The InChIKey is WHFVIPKCIMKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-15-10-6-9(7-11(8-10)16-2)12-4-3-5-17-18(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite?
3-(3,5-dimethoxyanilino)propyl hydrogen sulfite has a molecular weight of 275.33 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)propyl hydrogen sulfite is sourced from PubChem (CID 57217262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).