2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid

C13H18N2O2S — CID 114117492

IUPAC2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
SMILESCSC1(CNc2ccc(N)c(C(=O)O)c2)CCC1
InChIInChI=1S/C13H18N2O2S/c1-18-13(5-2-6-13)8-15-9-3-4-11(14)10(7-9)12(16)17/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17)
InChIKeyQRGCWWCBHICYRN-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid

2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid (PubChem CID 114117492) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
PubChem CID114117492
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
SMILESCSC1(CNc2ccc(N)c(C(=O)O)c2)CCC1
InChIInChI=1S/C13H18N2O2S/c1-18-13(5-2-6-13)8-15-9-3-4-11(14)10(7-9)12(16)17/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17)
InChIKeyQRGCWWCBHICYRN-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-2-carboxamide
CID 114117491
4-bromo-2-N-[(1-methylsulfanylcyclopentyl)methyl]benzene-1,2-diamine
CID 114115686
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
2-amino-3-methyl-5-[(1-methylcyclobutyl)methylamino]benzoic acid
CID 114107353
6-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-3-carboxylic acid
CID 114116581
2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol
CID 114269839
2-amino-5-(2,3-dimethylbutylamino)benzoic acid
CID 64598673
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 81281566
2-amino-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872672
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
CID 114269724
5-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]pyridin-3-amine
CID 107268827

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid (CID 114117492) is 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid is CSC1(CNc2ccc(N)c(C(=O)O)c2)CCC1.
What is the InChIKey of 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid?
The InChIKey is QRGCWWCBHICYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-13(5-2-6-13)8-15-9-3-4-11(14)10(7-9)12(16)17/h3-4,7,15H,2,5-6,8,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid?
2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid is sourced from PubChem (CID 114117492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).