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

C21H26N4O — CID 139981974

IUPAC4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESCC(C)CCOc1cccc(CCNc2ncnc3ccc(N)cc23)c1
InChIInChI=1S/C21H26N4O/c1-15(2)9-11-26-18-5-3-4-16(12-18)8-10-23-21-19-13-17(22)6-7-20(19)24-14-25-21/h3-7,12-15H,8-11,22H2,1-2H3,(H,23,24,25)
InChIKeyVIBXOHJCAHAQSH-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.29
Rot. Bonds8

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

4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine (PubChem CID 139981974) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
PubChem CID139981974
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESCC(C)CCOc1cccc(CCNc2ncnc3ccc(N)cc23)c1
InChIInChI=1S/C21H26N4O/c1-15(2)9-11-26-18-5-3-4-16(12-18)8-10-23-21-19-13-17(22)6-7-20(19)24-14-25-21/h3-7,12-15H,8-11,22H2,1-2H3,(H,23,24,25)
InChIKeyVIBXOHJCAHAQSH-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-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-(3-butan-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981855
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946
4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981975
4-N-[2-(3-cyclobutyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981896
4-N-[2-[3-[(5-methylthiophen-2-yl)methoxy]phenyl]ethyl]quinazoline-4,6-diamine
CID 139981796
4-N-[2-[3-(pyrazin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981850
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981937

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine (CID 139981974) is 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine is CC(C)CCOc1cccc(CCNc2ncnc3ccc(N)cc23)c1.
What is the InChIKey of 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The InChIKey is VIBXOHJCAHAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15(2)9-11-26-18-5-3-4-16(12-18)8-10-23-21-19-13-17(22)6-7-20(19)24-14-25-21/h3-7,12-15H,8-11,22H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine?
4-N-[2-[3-(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-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).