4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine

C21H26N4O — CID 139981975

IUPAC4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESCC(C)CCOc1ccccc1CCNc1ncnc2ccc(N)cc12
InChIInChI=1S/C21H26N4O/c1-15(2)10-12-26-20-6-4-3-5-16(20)9-11-23-21-18-13-17(22)7-8-19(18)24-14-25-21/h3-8,13-15H,9-12,22H2,1-2H3,(H,23,24,25)
InChIKeyDDFUYFQRKMIGFP-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.29
Rot. Bonds8

About 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine

4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine (PubChem CID 139981975) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
PubChem CID139981975
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESCC(C)CCOc1ccccc1CCNc1ncnc2ccc(N)cc12
InChIInChI=1S/C21H26N4O/c1-15(2)10-12-26-20-6-4-3-5-16(20)9-11-23-21-18-13-17(22)7-8-19(18)24-14-25-21/h3-8,13-15H,9-12,22H2,1-2H3,(H,23,24,25)
InChIKeyDDFUYFQRKMIGFP-UHFFFAOYSA-N
XLogP4.29
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(2-but-2-enoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981921
4-N-[2-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790
4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981974
4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981834
4-N-[2-(2-thiophen-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981950
4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981968
4-N-[2-(2-pyridin-4-ylphenyl)ethyl]quinazoline-4,6-diamine
CID 139981788
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
4-N-[2-(3-butan-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981855
4-N-(4-methylpentan-2-yl)quinazoline-4,6-diamine
CID 64588281
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[(2-fluorophenyl)methyl]quinazoline-4,6-diamine
CID 64590253

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine (CID 139981975) is 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine is CC(C)CCOc1ccccc1CCNc1ncnc2ccc(N)cc12.
What is the InChIKey of 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The InChIKey is DDFUYFQRKMIGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15(2)10-12-26-20-6-4-3-5-16(20)9-11-23-21-18-13-17(22)7-8-19(18)24-14-25-21/h3-8,13-15H,9-12,22H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine has a molecular weight of 350.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).