methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate

C20H25NO3 — CID 69434854

IUPACmethyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(N)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C20H25NO3/c1-15-7-9-16(10-8-15)18-14-17(11-12-19(18)21)24-13-5-3-4-6-20(22)23-2/h7-12,14H,3-6,13,21H2,1-2H3
InChIKeySJNNXBNILXWRKM-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.36
Rot. Bonds8

About methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate

methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate (PubChem CID 69434854) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
PubChem CID69434854
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(N)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C20H25NO3/c1-15-7-9-16(10-8-15)18-14-17(11-12-19(18)21)24-13-5-3-4-6-20(22)23-2/h7-12,14H,3-6,13,21H2,1-2H3
InChIKeySJNNXBNILXWRKM-UHFFFAOYSA-N
XLogP4.36
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969
bis(4-methylphenyl) hexanedioate
CID 521615

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate?
The IUPAC name of methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate (CID 69434854) is methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate.
What is the SMILES notation for methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate?
The canonical SMILES for methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate is COC(=O)CCCCCOc1ccc(N)c(-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate?
The InChIKey is SJNNXBNILXWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-15-7-9-16(10-8-15)18-14-17(11-12-19(18)21)24-13-5-3-4-6-20(22)23-2/h7-12,14H,3-6,13,21H2,1-2H3.
What are the key properties of methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate?
methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate has a molecular weight of 327.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate is sourced from PubChem (CID 69434854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).