azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate

C18H22N2O — CID 174715110

IUPACazane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
SMILESN.NC1CCCc2c1ccc1c2ccc2ccccc21.O
InChIInChI=1S/C18H17N.H3N.H2O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;;/h1-2,4-5,8-11,18H,3,6-7,19H2;1H3;1H2
InChIKeyWYGUPCZRCYTKAF-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.67
Rot. Bonds

About azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate

azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate (PubChem CID 174715110) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate.

Molecular Properties

Compound Nameazane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
PubChem CID174715110
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Nameazane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
SMILESN.NC1CCCc2c1ccc1c2ccc2ccccc21.O
InChIInChI=1S/C18H17N.H3N.H2O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;;/h1-2,4-5,8-11,18H,3,6-7,19H2;1H3;1H2
InChIKeyWYGUPCZRCYTKAF-UHFFFAOYSA-N
XLogP3.67
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate 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 azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate?
The IUPAC name of azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate (CID 174715110) is azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate.
What is the SMILES notation for azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate?
The canonical SMILES for azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate is N.NC1CCCc2c1ccc1c2ccc2ccccc21.O.
What is the InChIKey of azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate?
The InChIKey is WYGUPCZRCYTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.H3N.H2O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;;/h1-2,4-5,8-11,18H,3,6-7,19H2;1H3;1H2.
What are the key properties of azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate?
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate has a molecular weight of 282.39 g/mol, XLogP of 3.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate is sourced from PubChem (CID 174715110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).