5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid

C12H16BrNO2 — CID 114895417

IUPAC5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
SMILESCC(C)C(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)8(3)14-11-5-4-9(13)6-10(11)12(15)16/h4-8,14H,1-3H3,(H,15,16)
InChIKeyNAGVSFSRUCSWRQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.60
Rot. Bonds4

About 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid

5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid (PubChem CID 114895417) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
PubChem CID114895417
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
SMILESCC(C)C(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)8(3)14-11-5-4-9(13)6-10(11)12(15)16/h4-8,14H,1-3H3,(H,15,16)
InChIKeyNAGVSFSRUCSWRQ-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
CID 62710762
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid (CID 114895417) is 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid is CC(C)C(C)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid?
The InChIKey is NAGVSFSRUCSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)8(3)14-11-5-4-9(13)6-10(11)12(15)16/h4-8,14H,1-3H3,(H,15,16).
What are the key properties of 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid?
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 114895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).