5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid

C13H18BrNO2 — CID 114895457

IUPAC5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-9(3)15-12-5-4-10(14)7-11(12)13(16)17/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)
InChIKeyBWBGICFLONSFJU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.99
Rot. Bonds5

About 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid

5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid (PubChem CID 114895457) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
PubChem CID114895457
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-8(2)6-9(3)15-12-5-4-10(14)7-11(12)13(16)17/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)
InChIKeyBWBGICFLONSFJU-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 114907394
4-bromo-2-N-(4-methylpentan-2-yl)benzene-1,2-diamine
CID 65343468
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid (CID 114895457) is 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid is CC(C)CC(C)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid?
The InChIKey is BWBGICFLONSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)6-9(3)15-12-5-4-10(14)7-11(12)13(16)17/h4-5,7-9,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid?
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 114895457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).