3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid

C13H17NO2 — CID 103264825

IUPAC3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
SMILESCC1(NCc2cccc(C(=O)O)c2)CCC1
InChIInChI=1S/C13H17NO2/c1-13(6-3-7-13)14-9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyZCPYADLFLIFKBN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.42
Rot. Bonds4

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

3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid (PubChem CID 103264825) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
PubChem CID103264825
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
SMILESCC1(NCc2cccc(C(=O)O)c2)CCC1
InChIInChI=1S/C13H17NO2/c1-13(6-3-7-13)14-9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyZCPYADLFLIFKBN-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
3-[[(1-methylcyclopropyl)amino]methyl]benzamide
CID 115635058
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutan-1-amine
CID 115765833
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
CID 64686662
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid (CID 103264825) is 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid is CC1(NCc2cccc(C(=O)O)c2)CCC1.
What is the InChIKey of 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid?
The InChIKey is ZCPYADLFLIFKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(6-3-7-13)14-9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid?
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103264825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).