3-[cyclobutyl(methylamino)methyl]benzoic acid

C13H17NO2 — CID 116953914

IUPAC3-[cyclobutyl(methylamino)methyl]benzoic acid
SMILESCNC(c1cccc(C(=O)O)c1)C1CCC1
InChIInChI=1S/C13H17NO2/c1-14-12(9-4-2-5-9)10-6-3-7-11(8-10)13(15)16/h3,6-9,12,14H,2,4-5H2,1H3,(H,15,16)
InChIKeyHOHYULBVXBQPQK-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds4

About 3-[cyclobutyl(methylamino)methyl]benzoic acid

3-[cyclobutyl(methylamino)methyl]benzoic acid (PubChem CID 116953914) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[cyclobutyl(methylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[cyclobutyl(methylamino)methyl]benzoic acid
PubChem CID116953914
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[cyclobutyl(methylamino)methyl]benzoic acid
SMILESCNC(c1cccc(C(=O)O)c1)C1CCC1
InChIInChI=1S/C13H17NO2/c1-14-12(9-4-2-5-9)10-6-3-7-11(8-10)13(15)16/h3,6-9,12,14H,2,4-5H2,1H3,(H,15,16)
InChIKeyHOHYULBVXBQPQK-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino(cyclobutyl)methyl]benzoic acid
CID 105457514
3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
CID 122031089
1-(3-cyclobutylphenyl)-1-cyclopentyl-N-methylmethanamine
CID 114602754
1-cycloheptyl-N-methyl-1-(3-methylphenyl)methanamine
CID 65399402
1-cyclohexyl-N-methyl-1-(3-methylphenyl)methanamine
CID 60818000
1-(3-chlorophenyl)-1-cycloheptyl-N-methylmethanamine
CID 65400043
1-cycloheptyl-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 65399168
3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
CID 83856040
3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
CID 55277115
N-methyl-4-[methylamino-(3-methylphenyl)methyl]cyclohexan-1-amine
CID 116952360
3-[methylamino-(1-methylpiperidin-3-yl)methyl]phenol
CID 105495145
N-[(3-acetylphenyl)-cyclohexylmethyl]-4-methylbenzenesulfonamide
CID 134941304

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl(methylamino)methyl]benzoic acid?
The IUPAC name of 3-[cyclobutyl(methylamino)methyl]benzoic acid (CID 116953914) is 3-[cyclobutyl(methylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[cyclobutyl(methylamino)methyl]benzoic acid?
The canonical SMILES for 3-[cyclobutyl(methylamino)methyl]benzoic acid is CNC(c1cccc(C(=O)O)c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl(methylamino)methyl]benzoic acid?
The InChIKey is HOHYULBVXBQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-12(9-4-2-5-9)10-6-3-7-11(8-10)13(15)16/h3,6-9,12,14H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[cyclobutyl(methylamino)methyl]benzoic acid?
3-[cyclobutyl(methylamino)methyl]benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl(methylamino)methyl]benzoic acid is sourced from PubChem (CID 116953914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).