methyl 4-amino-3-octoxybenzoate

C16H25NO3 — CID 15434652

IUPACmethyl 4-amino-3-octoxybenzoate
SMILESCCCCCCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-20-15-12-13(16(18)19-2)9-10-14(15)17/h9-10,12H,3-8,11,17H2,1-2H3
InChIKeyVJUUTZBYIOHGJJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.79
Rot. Bonds9

About methyl 4-amino-3-octoxybenzoate

methyl 4-amino-3-octoxybenzoate (PubChem CID 15434652) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-amino-3-octoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-octoxybenzoate
PubChem CID15434652
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-amino-3-octoxybenzoate
SMILESCCCCCCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-20-15-12-13(16(18)19-2)9-10-14(15)17/h9-10,12H,3-8,11,17H2,1-2H3
InChIKeyVJUUTZBYIOHGJJ-UHFFFAOYSA-N
XLogP3.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.79
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'}

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Related Compounds

methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
4-amino-N-ethyl-3-pentoxybenzamide
CID 63358644
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
methyl 4-nitro-3-octoxybenzoate
CID 18462171
nonyl 4-amino-3-methylbenzoate
CID 63450150
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-octoxybenzoate?
The IUPAC name of methyl 4-amino-3-octoxybenzoate (CID 15434652) is methyl 4-amino-3-octoxybenzoate.
What is the SMILES notation for methyl 4-amino-3-octoxybenzoate?
The canonical SMILES for methyl 4-amino-3-octoxybenzoate is CCCCCCCCOc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-octoxybenzoate?
The InChIKey is VJUUTZBYIOHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-20-15-12-13(16(18)19-2)9-10-14(15)17/h9-10,12H,3-8,11,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-octoxybenzoate?
methyl 4-amino-3-octoxybenzoate has a molecular weight of 279.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-octoxybenzoate is sourced from PubChem (CID 15434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).