methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate

C14H20N2O2S — CID 82795660

IUPACmethyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2(C)CCCS2)c1
InChIInChI=1S/C14H20N2O2S/c1-14(6-3-7-19-14)9-16-12-8-10(13(17)18-2)4-5-11(12)15/h4-5,8,16H,3,6-7,9,15H2,1-2H3
InChIKeyQIJKCVYLFZFSKK-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate

methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate (PubChem CID 82795660) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate
PubChem CID82795660
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC2(C)CCCS2)c1
InChIInChI=1S/C14H20N2O2S/c1-14(6-3-7-19-14)9-16-12-8-10(13(17)18-2)4-5-11(12)15/h4-5,8,16H,3,6-7,9,15H2,1-2H3
InChIKeyQIJKCVYLFZFSKK-UHFFFAOYSA-N
XLogP2.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 80737585
3-amino-N,N-dimethyl-4-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 82992962
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
4-amino-N,N-dimethyl-3-[(1-methylcyclopentyl)methylamino]benzamide
CID 63821309
methyl 4-chloro-2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80528141
methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
CID 20659877
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate (CID 82795660) is methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate is COC(=O)c1ccc(N)c(NCC2(C)CCCS2)c1.
What is the InChIKey of methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate?
The InChIKey is QIJKCVYLFZFSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(6-3-7-19-14)9-16-12-8-10(13(17)18-2)4-5-11(12)15/h4-5,8,16H,3,6-7,9,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate?
methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate is sourced from PubChem (CID 82795660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).