5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid

C14H20BrNO3 — CID 114136442

IUPAC5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-10(2)19-8-4-3-7-16-13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNIKLBBPAVUKRLP-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.76
Rot. Bonds8

About 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid

5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid (PubChem CID 114136442) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
PubChem CID114136442
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-10(2)19-8-4-3-7-16-13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNIKLBBPAVUKRLP-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
CID 114896008
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid (CID 114136442) is 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid is CC(C)OCCCCNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid?
The InChIKey is NIKLBBPAVUKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(2)19-8-4-3-7-16-13-6-5-11(15)9-12(13)14(17)18/h5-6,9-10,16H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid?
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid is sourced from PubChem (CID 114136442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).