methyl 4-amino-3-nonoxybenzoate

C17H27NO3 — CID 43380216

IUPACmethyl 4-amino-3-nonoxybenzoate
SMILESCCCCCCCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20-2)10-11-15(16)18/h10-11,13H,3-9,12,18H2,1-2H3
InChIKeyQHBGYSWTUYVOPT-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.18
Rot. Bonds10

About methyl 4-amino-3-nonoxybenzoate

methyl 4-amino-3-nonoxybenzoate (PubChem CID 43380216) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 4-amino-3-nonoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-nonoxybenzoate
PubChem CID43380216
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 4-amino-3-nonoxybenzoate
SMILESCCCCCCCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20-2)10-11-15(16)18/h10-11,13H,3-9,12,18H2,1-2H3
InChIKeyQHBGYSWTUYVOPT-UHFFFAOYSA-N
XLogP4.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.18
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-octoxybenzoate
CID 15434652
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
4-amino-3-butoxy-N-methylbenzamide
CID 63357456
nonyl 4-amino-3-methylbenzoate
CID 63450150
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-nonoxybenzoate?
The IUPAC name of methyl 4-amino-3-nonoxybenzoate (CID 43380216) is methyl 4-amino-3-nonoxybenzoate.
What is the SMILES notation for methyl 4-amino-3-nonoxybenzoate?
The canonical SMILES for methyl 4-amino-3-nonoxybenzoate is CCCCCCCCCOc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-nonoxybenzoate?
The InChIKey is QHBGYSWTUYVOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-12-21-16-13-14(17(19)20-2)10-11-15(16)18/h10-11,13H,3-9,12,18H2,1-2H3.
What are the key properties of methyl 4-amino-3-nonoxybenzoate?
methyl 4-amino-3-nonoxybenzoate has a molecular weight of 293.41 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-nonoxybenzoate is sourced from PubChem (CID 43380216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).