5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid

C13H15BrN2O3 — CID 115448782

IUPAC5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-2-8(6-9(10)11(17)18)16-12(19)13(7-15)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,19)(H,17,18)
InChIKeyQHOIIKRTMPUAEE-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.21
Rot. Bonds4

About 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid

5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid (PubChem CID 115448782) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid
PubChem CID115448782
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-2-8(6-9(10)11(17)18)16-12(19)13(7-15)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,19)(H,17,18)
InChIKeyQHOIIKRTMPUAEE-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid with MolForge

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Related Compounds

5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-hydroxybenzoic acid
CID 115448230
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
1-(aminomethyl)-N-(4-bromo-3-fluorophenyl)cycloheptane-1-carboxamide
CID 115444172
5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
CID 113281134
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-chlorobenzoic acid
CID 115435206
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
CID 115448528
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
CID 115448769
1-(aminomethyl)-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670345
1-(aminomethyl)-N-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxamide
CID 115453515
1-(aminomethyl)-N-(3-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxamide
CID 113311717
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
1-(aminomethyl)-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80587391

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid?
The IUPAC name of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid (CID 115448782) is 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid is NCC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CCC1.
What is the InChIKey of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid?
The InChIKey is QHOIIKRTMPUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-3-2-8(6-9(10)11(17)18)16-12(19)13(7-15)4-1-5-13/h2-3,6H,1,4-5,7,15H2,(H,16,19)(H,17,18).
What are the key properties of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid?
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid is sourced from PubChem (CID 115448782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).