2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid

C14H21BrN2O2 — CID 114278291

IUPAC2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-3-4-5-6-9(2)17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19)
InChIKeyUNMAUVJCBHUKFK-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.11
Rot. Bonds7

About 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid

2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid (PubChem CID 114278291) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
PubChem CID114278291
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1cc(C(=O)O)c(N)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-3-4-5-6-9(2)17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19)
InChIKeyUNMAUVJCBHUKFK-UHFFFAOYSA-N
XLogP4.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
2-amino-4-fluoro-5-(hexan-2-ylamino)benzamide
CID 62201221
methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
CID 114278357
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
CID 114278326
2,4-difluoro-5-(heptan-2-ylamino)benzamide
CID 43673685
5-bromo-6-(hexan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 43790093
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid (CID 114278291) is 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid is CCCCCC(C)Nc1cc(C(=O)O)c(N)cc1Br.
What is the InChIKey of 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid?
The InChIKey is UNMAUVJCBHUKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-4-5-6-9(2)17-13-7-10(14(18)19)12(16)8-11(13)15/h7-9,17H,3-6,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid?
2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid has a molecular weight of 329.24 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 114278291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).