CID 59694590

C16H18N2O — CID 59694590

IUPAC—
SMILES[CH]CCNCc1cccc(OCc2ccncc2)c1
InChIInChI=1S/C16H18N2O/c1-2-8-18-12-15-4-3-5-16(11-15)19-13-14-6-9-17-10-7-14/h1,3-7,9-11,18H,2,8,12-13H2
InChIKeySZCSRGPMJUWKTO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.85
Rot. Bonds7

About CID 59694590

CID 59694590 (PubChem CID 59694590) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol.

Molecular Properties

Compound NameCID 59694590
PubChem CID59694590
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name—
SMILES[CH]CCNCc1cccc(OCc2ccncc2)c1
InChIInChI=1S/C16H18N2O/c1-2-8-18-12-15-4-3-5-16(11-15)19-13-14-6-9-17-10-7-14/h1,3-7,9-11,18H,2,8,12-13H2
InChIKeySZCSRGPMJUWKTO-UHFFFAOYSA-N
XLogP2.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59694590?
The IUPAC name of CID 59694590 (CID 59694590) is not available.
What is the SMILES notation for CID 59694590?
The canonical SMILES for CID 59694590 is [CH]CCNCc1cccc(OCc2ccncc2)c1.
What is the InChIKey of CID 59694590?
The InChIKey is SZCSRGPMJUWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-8-18-12-15-4-3-5-16(11-15)19-13-14-6-9-17-10-7-14/h1,3-7,9-11,18H,2,8,12-13H2.
What are the key properties of CID 59694590?
CID 59694590 has a molecular weight of 254.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59694590 is sourced from PubChem (CID 59694590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).