3-bromo-4-(heptan-2-ylamino)benzoic acid

C14H20BrNO2 — CID 82800896

IUPAC3-bromo-4-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-4-5-6-10(2)16-13-8-7-11(14(17)18)9-12(13)15/h7-10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKTHIMFWLJDNPFI-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.53
Rot. Bonds7

About 3-bromo-4-(heptan-2-ylamino)benzoic acid

3-bromo-4-(heptan-2-ylamino)benzoic acid (PubChem CID 82800896) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-4-(heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(heptan-2-ylamino)benzoic acid
PubChem CID82800896
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-4-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-4-5-6-10(2)16-13-8-7-11(14(17)18)9-12(13)15/h7-10,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKTHIMFWLJDNPFI-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.53
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

3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
CID 114278291
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
2-bromo-N-nonan-2-ylaniline
CID 43129843
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(heptan-2-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(heptan-2-ylamino)benzoic acid (CID 82800896) is 3-bromo-4-(heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(heptan-2-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(heptan-2-ylamino)benzoic acid is CCCCCC(C)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(heptan-2-ylamino)benzoic acid?
The InChIKey is KTHIMFWLJDNPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-4-5-6-10(2)16-13-8-7-11(14(17)18)9-12(13)15/h7-10,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-(heptan-2-ylamino)benzoic acid?
3-bromo-4-(heptan-2-ylamino)benzoic acid has a molecular weight of 314.22 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 82800896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).