4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid

C13H14Cl2N2O3 — CID 82830276

IUPAC4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid
SMILESNCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-8-4-7(11(18)19)5-9(15)10(8)17-12(20)13(6-16)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,20)(H,18,19)
InChIKeyTVGPRMQNNYOINT-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.76
Rot. Bonds4

About 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid

4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid (PubChem CID 82830276) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid
PubChem CID82830276
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid
SMILESNCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-8-4-7(11(18)19)5-9(15)10(8)17-12(20)13(6-16)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,20)(H,18,19)
InChIKeyTVGPRMQNNYOINT-UHFFFAOYSA-N
XLogP2.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
CID 82812564
1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
CID 115447386
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
CID 115448769
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-chlorobenzoic acid
CID 115435206
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
1-(aminomethyl)-N-(2,6-difluorophenyl)cyclobutane-1-carboxamide
CID 80587976
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid (CID 82830276) is 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid is NCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCC1.
What is the InChIKey of 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The InChIKey is TVGPRMQNNYOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-8-4-7(11(18)19)5-9(15)10(8)17-12(20)13(6-16)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,20)(H,18,19).
What are the key properties of 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid?
4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid has a molecular weight of 317.17 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82830276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).