2-(4-bromoanilino)octanoic acid

C14H20BrNO2 — CID 55223557

IUPAC2-(4-bromoanilino)octanoic acid
SMILESCCCCCCC(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-2-3-4-5-6-13(14(17)18)16-12-9-7-11(15)8-10-12/h7-10,13,16H,2-6H2,1H3,(H,17,18)
InChIKeyHJLGGJLWBGSMCS-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.28
Rot. Bonds8

About 2-(4-bromoanilino)octanoic acid

2-(4-bromoanilino)octanoic acid (PubChem CID 55223557) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)octanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)octanoic acid
PubChem CID55223557
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(4-bromoanilino)octanoic acid
SMILESCCCCCCC(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-2-3-4-5-6-13(14(17)18)16-12-9-7-11(15)8-10-12/h7-10,13,16H,2-6H2,1H3,(H,17,18)
InChIKeyHJLGGJLWBGSMCS-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-(4-methylanilino)nonanoic acid
CID 63524441
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
2-(4-methylanilino)heptanoic acid
CID 54889807
2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
2-(3-methylanilino)heptanoic acid
CID 54890661
(2S)-2-[(5-bromo-3-pyridinyl)amino]hexanoic acid
CID 122063013
methyl 2-anilinooctanoate
CID 54889679
ethyl (2R)-2-anilinotridecanoate
CID 155931058
2-anilinoheptanamide
CID 61005049
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
(2S)-2-anilinopentanoic acid
CID 22847649

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)octanoic acid?
The IUPAC name of 2-(4-bromoanilino)octanoic acid (CID 55223557) is 2-(4-bromoanilino)octanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)octanoic acid?
The canonical SMILES for 2-(4-bromoanilino)octanoic acid is CCCCCCC(Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-(4-bromoanilino)octanoic acid?
The InChIKey is HJLGGJLWBGSMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-2-3-4-5-6-13(14(17)18)16-12-9-7-11(15)8-10-12/h7-10,13,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromoanilino)octanoic acid?
2-(4-bromoanilino)octanoic acid has a molecular weight of 314.22 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)octanoic acid is sourced from PubChem (CID 55223557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).