4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid

C14H18N2O3 — CID 104698752

IUPAC4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)C1(CN)CCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-16(13(19)14(9-15)7-2-8-14)11-5-3-10(4-6-11)12(17)18/h3-6H,2,7-9,15H2,1H3,(H,17,18)
InChIKeyWQBWAVNBUIPXAO-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.48
Rot. Bonds4

About 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid

4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid (PubChem CID 104698752) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid
PubChem CID104698752
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid
SMILESCN(C(=O)C1(CN)CCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-16(13(19)14(9-15)7-2-8-14)11-5-3-10(4-6-11)12(17)18/h3-6H,2,7-9,15H2,1H3,(H,17,18)
InChIKeyWQBWAVNBUIPXAO-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 115182580
4-(aminomethyl)-N-(4-tert-butylphenyl)-N-methyloxane-4-carboxamide
CID 120927474
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
1-(aminomethyl)-N-methyl-N-(6-methylnaphthalen-2-yl)cyclopropane-1-carboxamide
CID 115182653
1-(aminomethyl)-N-(3,5-dimethylphenyl)-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119943411
1-(hydroxymethyl)-N-(4-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
CID 115183985
1-(hydroxymethyl)-N-methyl-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 115183979
1-(aminomethyl)-N-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80587931
1-(aminomethyl)-N-(2-bromophenyl)-N-methylcyclobutane-1-carboxamide
CID 115183508
4-[methyl-(4-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 104698574
1-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182589
4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid (CID 104698752) is 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid is CN(C(=O)C1(CN)CCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid?
The InChIKey is WQBWAVNBUIPXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16(13(19)14(9-15)7-2-8-14)11-5-3-10(4-6-11)12(17)18/h3-6H,2,7-9,15H2,1H3,(H,17,18).
What are the key properties of 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid?
4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)cyclobutanecarbonyl]-methylamino]benzoic acid is sourced from PubChem (CID 104698752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).