3-anthracen-9-yloxypropan-1-amine;sulfuric acid

C17H19NO5S — CID 21280798

IUPAC3-anthracen-9-yloxypropan-1-amine;sulfuric acid
SMILESNCCCOc1c2ccccc2cc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C17H17NO.H2O4S/c18-10-5-11-19-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17;1-5(2,3)4/h1-4,6-9,12H,5,10-11,18H2;(H2,1,2,3,4)
InChIKeyGZLNPRYWWXPZLW-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.07
Rot. Bonds4

About 3-anthracen-9-yloxypropan-1-amine;sulfuric acid

3-anthracen-9-yloxypropan-1-amine;sulfuric acid (PubChem CID 21280798) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-anthracen-9-yloxypropan-1-amine;sulfuric acid.

Molecular Properties

Compound Name3-anthracen-9-yloxypropan-1-amine;sulfuric acid
PubChem CID21280798
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-anthracen-9-yloxypropan-1-amine;sulfuric acid
SMILESNCCCOc1c2ccccc2cc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C17H17NO.H2O4S/c18-10-5-11-19-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17;1-5(2,3)4/h1-4,6-9,12H,5,10-11,18H2;(H2,1,2,3,4)
InChIKeyGZLNPRYWWXPZLW-UHFFFAOYSA-N
XLogP3.07
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-anthracen-9-yloxypropan-1-amine;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

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yloxypropan-1-amine;sulfuric acid?
The IUPAC name of 3-anthracen-9-yloxypropan-1-amine;sulfuric acid (CID 21280798) is 3-anthracen-9-yloxypropan-1-amine;sulfuric acid.
What is the SMILES notation for 3-anthracen-9-yloxypropan-1-amine;sulfuric acid?
The canonical SMILES for 3-anthracen-9-yloxypropan-1-amine;sulfuric acid is NCCCOc1c2ccccc2cc2ccccc12.O=S(=O)(O)O.
What is the InChIKey of 3-anthracen-9-yloxypropan-1-amine;sulfuric acid?
The InChIKey is GZLNPRYWWXPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.H2O4S/c18-10-5-11-19-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17;1-5(2,3)4/h1-4,6-9,12H,5,10-11,18H2;(H2,1,2,3,4).
What are the key properties of 3-anthracen-9-yloxypropan-1-amine;sulfuric acid?
3-anthracen-9-yloxypropan-1-amine;sulfuric acid has a molecular weight of 349.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yloxypropan-1-amine;sulfuric acid is sourced from PubChem (CID 21280798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).