ethyl 3-amino-4-(octan-4-ylamino)benzoate

C17H28N2O2 — CID 106028442

IUPACethyl 3-amino-4-(octan-4-ylamino)benzoate
SMILESCCCCC(CCC)Nc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C17H28N2O2/c1-4-7-9-14(8-5-2)19-16-11-10-13(12-15(16)18)17(20)21-6-3/h10-12,14,19H,4-9,18H2,1-3H3
InChIKeyBTPPQVISNMJRQV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds9

About ethyl 3-amino-4-(octan-4-ylamino)benzoate

ethyl 3-amino-4-(octan-4-ylamino)benzoate (PubChem CID 106028442) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 3-amino-4-(octan-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(octan-4-ylamino)benzoate
PubChem CID106028442
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 3-amino-4-(octan-4-ylamino)benzoate
SMILESCCCCC(CCC)Nc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C17H28N2O2/c1-4-7-9-14(8-5-2)19-16-11-10-13(12-15(16)18)17(20)21-6-3/h10-12,14,19H,4-9,18H2,1-3H3
InChIKeyBTPPQVISNMJRQV-UHFFFAOYSA-N
XLogP4.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,N-dimethyl-4-(octan-4-ylamino)benzamide
CID 106022696
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
CID 133240212
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
CID 146224133
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(octan-4-ylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(octan-4-ylamino)benzoate (CID 106028442) is ethyl 3-amino-4-(octan-4-ylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(octan-4-ylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(octan-4-ylamino)benzoate is CCCCC(CCC)Nc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-(octan-4-ylamino)benzoate?
The InChIKey is BTPPQVISNMJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-7-9-14(8-5-2)19-16-11-10-13(12-15(16)18)17(20)21-6-3/h10-12,14,19H,4-9,18H2,1-3H3.
What are the key properties of ethyl 3-amino-4-(octan-4-ylamino)benzoate?
ethyl 3-amino-4-(octan-4-ylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(octan-4-ylamino)benzoate is sourced from PubChem (CID 106028442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).