methyl 3-amino-2-methoxy-5-octoxybenzoate

C17H27NO4 — CID 102129400

IUPACmethyl 3-amino-2-methoxy-5-octoxybenzoate
SMILESCCCCCCCCOc1cc(N)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-22-13-11-14(17(19)21-3)16(20-2)15(18)12-13/h11-12H,4-10,18H2,1-3H3
InChIKeyNABDDUOGHIWLFI-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.80
Rot. Bonds10

About methyl 3-amino-2-methoxy-5-octoxybenzoate

methyl 3-amino-2-methoxy-5-octoxybenzoate (PubChem CID 102129400) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-amino-2-methoxy-5-octoxybenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methoxy-5-octoxybenzoate
PubChem CID102129400
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 3-amino-2-methoxy-5-octoxybenzoate
SMILESCCCCCCCCOc1cc(N)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-22-13-11-14(17(19)21-3)16(20-2)15(18)12-13/h11-12H,4-10,18H2,1-3H3
InChIKeyNABDDUOGHIWLFI-UHFFFAOYSA-N
XLogP3.80
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
CID 67507592
methyl 3,5-di(nonoxy)benzoate
CID 69305989
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
2-amino-5-heptoxybenzoic acid
CID 54888058
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 4-amino-3-nonoxybenzoate
CID 43380216

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methoxy-5-octoxybenzoate?
The IUPAC name of methyl 3-amino-2-methoxy-5-octoxybenzoate (CID 102129400) is methyl 3-amino-2-methoxy-5-octoxybenzoate.
What is the SMILES notation for methyl 3-amino-2-methoxy-5-octoxybenzoate?
The canonical SMILES for methyl 3-amino-2-methoxy-5-octoxybenzoate is CCCCCCCCOc1cc(N)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-2-methoxy-5-octoxybenzoate?
The InChIKey is NABDDUOGHIWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-22-13-11-14(17(19)21-3)16(20-2)15(18)12-13/h11-12H,4-10,18H2,1-3H3.
What are the key properties of methyl 3-amino-2-methoxy-5-octoxybenzoate?
methyl 3-amino-2-methoxy-5-octoxybenzoate has a molecular weight of 309.41 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methoxy-5-octoxybenzoate is sourced from PubChem (CID 102129400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).