3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid

C15H21BrN2O3 — CID 103237317

IUPAC3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O3/c16-14-10-12(15(19)20)2-3-13(14)11-17-4-1-5-18-6-8-21-9-7-18/h2-3,10,17H,1,4-9,11H2,(H,19,20)
InChIKeyRXQWKEMYDBRXJB-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.96
Rot. Bonds7

About 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid

3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid (PubChem CID 103237317) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
PubChem CID103237317
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O3/c16-14-10-12(15(19)20)2-3-13(14)11-17-4-1-5-18-6-8-21-9-7-18/h2-3,10,17H,1,4-9,11H2,(H,19,20)
InChIKeyRXQWKEMYDBRXJB-UHFFFAOYSA-N
XLogP1.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
[4-[(3-morpholin-4-ylpropylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 151612984
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66538130
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922
N-[(2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid (CID 103237317) is 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCCN2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid?
The InChIKey is RXQWKEMYDBRXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c16-14-10-12(15(19)20)2-3-13(14)11-17-4-1-5-18-6-8-21-9-7-18/h2-3,10,17H,1,4-9,11H2,(H,19,20).
What are the key properties of 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid?
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid is sourced from PubChem (CID 103237317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).