methyl 4-amino-3-(octylamino)benzoate

C16H26N2O2 — CID 82796381

IUPACmethyl 4-amino-3-(octylamino)benzoate
SMILESCCCCCCCCNc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-11-18-15-12-13(16(19)20-2)9-10-14(15)17/h9-10,12,18H,3-8,11,17H2,1-2H3
InChIKeyKEEQAVNYSPSRCQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.83
Rot. Bonds9

About methyl 4-amino-3-(octylamino)benzoate

methyl 4-amino-3-(octylamino)benzoate (PubChem CID 82796381) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 4-amino-3-(octylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(octylamino)benzoate
PubChem CID82796381
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 4-amino-3-(octylamino)benzoate
SMILESCCCCCCCCNc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-11-18-15-12-13(16(19)20-2)9-10-14(15)17/h9-10,12,18H,3-8,11,17H2,1-2H3
InChIKeyKEEQAVNYSPSRCQ-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
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-(hexylamino)benzoate
CID 82796460
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
4-amino-N-methyl-3-(3-propoxypropylamino)benzamide
CID 82940087

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(octylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(octylamino)benzoate (CID 82796381) is methyl 4-amino-3-(octylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(octylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(octylamino)benzoate is CCCCCCCCNc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(octylamino)benzoate?
The InChIKey is KEEQAVNYSPSRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-4-5-6-7-8-11-18-15-12-13(16(19)20-2)9-10-14(15)17/h9-10,12,18H,3-8,11,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-(octylamino)benzoate?
methyl 4-amino-3-(octylamino)benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(octylamino)benzoate is sourced from PubChem (CID 82796381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).