3-bromo-4-(morpholin-4-ylamino)benzoic acid

C11H13BrN2O3 — CID 83023916

IUPAC3-bromo-4-(morpholin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NN2CCOCC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O3/c12-9-7-8(11(15)16)1-2-10(9)13-14-3-5-17-6-4-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyRVKSYJIRFTXBHD-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.81
Rot. Bonds3

About 3-bromo-4-(morpholin-4-ylamino)benzoic acid

3-bromo-4-(morpholin-4-ylamino)benzoic acid (PubChem CID 83023916) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-bromo-4-(morpholin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(morpholin-4-ylamino)benzoic acid
PubChem CID83023916
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-bromo-4-(morpholin-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NN2CCOCC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O3/c12-9-7-8(11(15)16)1-2-10(9)13-14-3-5-17-6-4-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKeyRVKSYJIRFTXBHD-UHFFFAOYSA-N
XLogP1.81
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-(morpholin-4-ylamino)benzoic acid
CID 83025782
3-bromo-4-(oxan-3-ylamino)benzoic acid
CID 82801534
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
4-amino-2-(morpholin-4-ylamino)benzoic acid
CID 83023674
3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(morpholin-4-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(morpholin-4-ylamino)benzoic acid (CID 83023916) is 3-bromo-4-(morpholin-4-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(morpholin-4-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(morpholin-4-ylamino)benzoic acid is O=C(O)c1ccc(NN2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(morpholin-4-ylamino)benzoic acid?
The InChIKey is RVKSYJIRFTXBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-9-7-8(11(15)16)1-2-10(9)13-14-3-5-17-6-4-14/h1-2,7,13H,3-6H2,(H,15,16).
What are the key properties of 3-bromo-4-(morpholin-4-ylamino)benzoic acid?
3-bromo-4-(morpholin-4-ylamino)benzoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(morpholin-4-ylamino)benzoic acid is sourced from PubChem (CID 83023916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).