5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid

C12H16BrNO3 — CID 114895909

IUPAC5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(13)7-10(11)12(16)17/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyOSVNEJBBXRXLFB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.72
Rot. Bonds6

About 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid

5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid (PubChem CID 114895909) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
PubChem CID114895909
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
SMILESCC(CCCO)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(13)7-10(11)12(16)17/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyOSVNEJBBXRXLFB-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid (CID 114895909) is 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid is CC(CCCO)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid?
The InChIKey is OSVNEJBBXRXLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(3-2-6-15)14-11-5-4-9(13)7-10(11)12(16)17/h4-5,7-8,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid?
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid is sourced from PubChem (CID 114895909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).