4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine

C26H34N4O3 — CID 142183864

IUPAC4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
SMILESC=CC(=O)OCCCCOc1ccc(N)cc1C.Nc1ccc(N)cc1.Nc1ccccc1
InChIInChI=1S/C14H19NO3.C6H8N2.C6H7N/c1-3-14(16)18-9-5-4-8-17-13-7-6-12(15)10-11(13)2;7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6/h3,6-7,10H,1,4-5,8-9,15H2,2H3;1-4H,7-8H2;1-5H,7H2
InChIKeyGXBDXJURDGSTIG-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.59
Rot. Bonds7

About 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine

4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine (PubChem CID 142183864) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine.

Molecular Properties

Compound Name4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
PubChem CID142183864
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine
SMILESC=CC(=O)OCCCCOc1ccc(N)cc1C.Nc1ccc(N)cc1.Nc1ccccc1
InChIInChI=1S/C14H19NO3.C6H8N2.C6H7N/c1-3-14(16)18-9-5-4-8-17-13-7-6-12(15)10-11(13)2;7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6/h3,6-7,10H,1,4-5,8-9,15H2,2H3;1-4H,7-8H2;1-5H,7H2
InChIKeyGXBDXJURDGSTIG-UHFFFAOYSA-N
XLogP4.59
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
butyl prop-2-enoate;1,2-xylene
CID 70409011
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine?
The IUPAC name of 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine (CID 142183864) is 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine.
What is the SMILES notation for 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine?
The canonical SMILES for 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine is C=CC(=O)OCCCCOc1ccc(N)cc1C.Nc1ccc(N)cc1.Nc1ccccc1.
What is the InChIKey of 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine?
The InChIKey is GXBDXJURDGSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C6H8N2.C6H7N/c1-3-14(16)18-9-5-4-8-17-13-7-6-12(15)10-11(13)2;7-5-1-2-6(8)4-3-5;7-6-4-2-1-3-5-6/h3,6-7,10H,1,4-5,8-9,15H2,2H3;1-4H,7-8H2;1-5H,7H2.
What are the key properties of 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine?
4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine has a molecular weight of 450.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylphenoxy)butyl prop-2-enoate;aniline;benzene-1,4-diamine is sourced from PubChem (CID 142183864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).