2-[(cyclobutylamino)methyl]-5-methylbenzoic acid

C13H17NO2 — CID 117220813

IUPAC2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
SMILESCc1ccc(CNC2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-10(12(7-9)13(15)16)8-14-11-3-2-4-11/h5-7,11,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyBXCFTDTUCPNANL-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.34
Rot. Bonds4

About 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid

2-[(cyclobutylamino)methyl]-5-methylbenzoic acid (PubChem CID 117220813) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
PubChem CID117220813
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
SMILESCc1ccc(CNC2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-10(12(7-9)13(15)16)8-14-11-3-2-4-11/h5-7,11,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyBXCFTDTUCPNANL-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 117181152
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
2-(cycloheptylamino)-1-(2,5-dimethylphenyl)ethanone
CID 82121333

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid (CID 117220813) is 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid is Cc1ccc(CNC2CCC2)c(C(=O)O)c1.
What is the InChIKey of 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid?
The InChIKey is BXCFTDTUCPNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-10(12(7-9)13(15)16)8-14-11-3-2-4-11/h5-7,11,14H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid?
2-[(cyclobutylamino)methyl]-5-methylbenzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclobutylamino)methyl]-5-methylbenzoic acid is sourced from PubChem (CID 117220813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).