6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate

C21H26N2O3 — CID 130380816

IUPAC6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCCOc2ccc(N)cc2N)cc1
InChIInChI=1S/C21H26N2O3/c1-2-16-7-9-17(10-8-16)21(24)26-14-6-4-3-5-13-25-20-12-11-18(22)15-19(20)23/h2,7-12,15H,1,3-6,13-14,22-23H2
InChIKeyNVIHFRSJUJXBCL-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.29
Rot. Bonds10

About 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate

6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate (PubChem CID 130380816) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate.

Molecular Properties

Compound Name6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate
PubChem CID130380816
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCCCCOc2ccc(N)cc2N)cc1
InChIInChI=1S/C21H26N2O3/c1-2-16-7-9-17(10-8-16)21(24)26-14-6-4-3-5-13-25-20-12-11-18(22)15-19(20)23/h2,7-12,15H,1,3-6,13-14,22-23H2
InChIKeyNVIHFRSJUJXBCL-UHFFFAOYSA-N
XLogP4.29
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromopentyl 4-ethenylbenzoate
CID 54019940
hexyl 4-ethenylbenzoate
CID 12541506
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
4-(2-chloroethoxy)butyl 4-ethenylbenzoate
CID 57236268
4-diethoxysilylbutyl 4-ethenylbenzoate
CID 175332741
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
CID 67045783
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate?
The IUPAC name of 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate (CID 130380816) is 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate.
What is the SMILES notation for 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate?
The canonical SMILES for 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCCCCCOc2ccc(N)cc2N)cc1.
What is the InChIKey of 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate?
The InChIKey is NVIHFRSJUJXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-16-7-9-17(10-8-16)21(24)26-14-6-4-3-5-13-25-20-12-11-18(22)15-19(20)23/h2,7-12,15H,1,3-6,13-14,22-23H2.
What are the key properties of 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate?
6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate is sourced from PubChem (CID 130380816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).