2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid

C14H17BrN2O3 — CID 115435155

IUPAC2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17BrN2O3/c15-9-3-4-10(12(18)19)11(7-9)17-13(20)14(8-16)5-1-2-6-14/h3-4,7H,1-2,5-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyXEZYLASBTVIOBO-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.60
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid (PubChem CID 115435155) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
PubChem CID115435155
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17BrN2O3/c15-9-3-4-10(12(18)19)11(7-9)17-13(20)14(8-16)5-1-2-6-14/h3-4,7H,1-2,5-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyXEZYLASBTVIOBO-UHFFFAOYSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 104596607
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
1-(aminomethyl)-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670345
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid (CID 115435155) is 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid is NCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid?
The InChIKey is XEZYLASBTVIOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-9-3-4-10(12(18)19)11(7-9)17-13(20)14(8-16)5-1-2-6-14/h3-4,7H,1-2,5-6,8,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid?
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 115435155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).