ethyl 3-bromo-4-(octan-2-ylamino)benzoate

C17H26BrNO2 — CID 63431032

IUPACethyl 3-bromo-4-(octan-2-ylamino)benzoate
SMILESCCCCCCC(C)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C17H26BrNO2/c1-4-6-7-8-9-13(3)19-16-11-10-14(12-15(16)18)17(20)21-5-2/h10-13,19H,4-9H2,1-3H3
InChIKeyGBIYXCOTIQZMDZ-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.40
Rot. Bonds9

About ethyl 3-bromo-4-(octan-2-ylamino)benzoate

ethyl 3-bromo-4-(octan-2-ylamino)benzoate (PubChem CID 63431032) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 3-bromo-4-(octan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(octan-2-ylamino)benzoate
PubChem CID63431032
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Nameethyl 3-bromo-4-(octan-2-ylamino)benzoate
SMILESCCCCCCC(C)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C17H26BrNO2/c1-4-6-7-8-9-13(3)19-16-11-10-14(12-15(16)18)17(20)21-5-2/h10-13,19H,4-9H2,1-3H3
InChIKeyGBIYXCOTIQZMDZ-UHFFFAOYSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(octan-2-ylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(octan-2-ylamino)benzoate (CID 63431032) is ethyl 3-bromo-4-(octan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(octan-2-ylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(octan-2-ylamino)benzoate is CCCCCCC(C)Nc1ccc(C(=O)OCC)cc1Br.
What is the InChIKey of ethyl 3-bromo-4-(octan-2-ylamino)benzoate?
The InChIKey is GBIYXCOTIQZMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-4-6-7-8-9-13(3)19-16-11-10-14(12-15(16)18)17(20)21-5-2/h10-13,19H,4-9H2,1-3H3.
What are the key properties of ethyl 3-bromo-4-(octan-2-ylamino)benzoate?
ethyl 3-bromo-4-(octan-2-ylamino)benzoate has a molecular weight of 356.30 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(octan-2-ylamino)benzoate is sourced from PubChem (CID 63431032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).