3-bromo-4-[(cycloheptylamino)methyl]benzoic acid

C15H20BrNO2 — CID 103237239

IUPAC3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c16-14-9-11(15(18)19)7-8-12(14)10-17-13-5-3-1-2-4-6-13/h7-9,13,17H,1-6,10H2,(H,18,19)
InChIKeyUAPXOQWBJDVGTN-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.96
Rot. Bonds4

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

3-bromo-4-[(cycloheptylamino)methyl]benzoic acid (PubChem CID 103237239) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
PubChem CID103237239
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c16-14-9-11(15(18)19)7-8-12(14)10-17-13-5-3-1-2-4-6-13/h7-9,13,17H,1-6,10H2,(H,18,19)
InChIKeyUAPXOQWBJDVGTN-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
CID 103260544
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid (CID 103237239) is 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2CCCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid?
The InChIKey is UAPXOQWBJDVGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-9-11(15(18)19)7-8-12(14)10-17-13-5-3-1-2-4-6-13/h7-9,13,17H,1-6,10H2,(H,18,19).
What are the key properties of 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid?
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(cycloheptylamino)methyl]benzoic acid is sourced from PubChem (CID 103237239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).