N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine

C15H23F2N3O — CID 103150835

IUPACN-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
SMILESCCNCC1CCc2nc(CCOCC(F)F)ncc2C1
InChIInChI=1S/C15H23F2N3O/c1-2-18-8-11-3-4-13-12(7-11)9-19-15(20-13)5-6-21-10-14(16)17/h9,11,14,18H,2-8,10H2,1H3
InChIKeyYKSNYYGNWHSMHJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.02
Rot. Bonds8

About N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine

N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine (PubChem CID 103150835) has the molecular formula C15H23F2N3O and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
PubChem CID103150835
Molecular FormulaC15H23F2N3O
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC NameN-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
SMILESCCNCC1CCc2nc(CCOCC(F)F)ncc2C1
InChIInChI=1S/C15H23F2N3O/c1-2-18-8-11-3-4-13-12(7-11)9-19-15(20-13)5-6-21-10-14(16)17/h9,11,14,18H,2-8,10H2,1H3
InChIKeyYKSNYYGNWHSMHJ-UHFFFAOYSA-N
XLogP2.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine (CID 103150835) is N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine is CCNCC1CCc2nc(CCOCC(F)F)ncc2C1.
What is the InChIKey of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The InChIKey is YKSNYYGNWHSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O/c1-2-18-8-11-3-4-13-12(7-11)9-19-15(20-13)5-6-21-10-14(16)17/h9,11,14,18H,2-8,10H2,1H3.
What are the key properties of N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine has a molecular weight of 299.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine is sourced from PubChem (CID 103150835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).