3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid

C14H18N2O3 — CID 115448296

IUPAC3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
SMILESNCC1(C(=O)NCc2cccc(C(=O)O)c2)CCC1
InChIInChI=1S/C14H18N2O3/c15-9-14(5-2-6-14)13(19)16-8-10-3-1-4-11(7-10)12(17)18/h1,3-4,7H,2,5-6,8-9,15H2,(H,16,19)(H,17,18)
InChIKeyZIKVAOSFTJMPRL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.13
Rot. Bonds5

About 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid

3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid (PubChem CID 115448296) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
PubChem CID115448296
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
SMILESNCC1(C(=O)NCc2cccc(C(=O)O)c2)CCC1
InChIInChI=1S/C14H18N2O3/c15-9-14(5-2-6-14)13(19)16-8-10-3-1-4-11(7-10)12(17)18/h1,3-4,7H,2,5-6,8-9,15H2,(H,16,19)(H,17,18)
InChIKeyZIKVAOSFTJMPRL-UHFFFAOYSA-N
XLogP1.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 115453144
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
1-(aminomethyl)-N-[(3-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705750
1-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 115437615
1-(aminomethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115183513
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
CID 115184081
3-[[[2-(1-aminocyclopentyl)acetyl]amino]methyl]benzoic acid
CID 64678387
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
1-(aminomethyl)-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 81489545
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid (CID 115448296) is 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid is NCC1(C(=O)NCc2cccc(C(=O)O)c2)CCC1.
What is the InChIKey of 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is ZIKVAOSFTJMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-9-14(5-2-6-14)13(19)16-8-10-3-1-4-11(7-10)12(17)18/h1,3-4,7H,2,5-6,8-9,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid?
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 115448296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).