N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

C13H20BrN3O — CID 114242666

IUPACN-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCN(CCOCCBr)c1ncnc2c1CCCC2
InChIInChI=1S/C13H20BrN3O/c1-17(7-9-18-8-6-14)13-11-4-2-3-5-12(11)15-10-16-13/h10H,2-9H2,1H3
InChIKeyQZKDHXSDDZWDHM-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.20
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 114242666) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID114242666
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCN(CCOCCBr)c1ncnc2c1CCCC2
InChIInChI=1S/C13H20BrN3O/c1-17(7-9-18-8-6-14)13-11-4-2-3-5-12(11)15-10-16-13/h10H,2-9H2,1H3
InChIKeyQZKDHXSDDZWDHM-UHFFFAOYSA-N
XLogP2.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 114242666) is N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is CN(CCOCCBr)c1ncnc2c1CCCC2.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is QZKDHXSDDZWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-17(7-9-18-8-6-14)13-11-4-2-3-5-12(11)15-10-16-13/h10H,2-9H2,1H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 114242666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).