2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid

C14H15ClN2O2S — CID 104824459

IUPAC2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2S/c1-17(8-10-5-6-12(15)20-10)7-9-3-2-4-11(16)13(9)14(18)19/h2-6H,7-8,16H2,1H3,(H,18,19)
InChIKeyYLBIEKMJMPEKER-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.31
Rot. Bonds5

About 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid

2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid (PubChem CID 104824459) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
PubChem CID104824459
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C14H15ClN2O2S/c1-17(8-10-5-6-12(15)20-10)7-9-3-2-4-11(16)13(9)14(18)19/h2-6H,7-8,16H2,1H3,(H,18,19)
InChIKeyYLBIEKMJMPEKER-UHFFFAOYSA-N
XLogP3.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 106904043
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904227
2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460472
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
2-[2-(aminomethyl)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylethanamine
CID 81322722

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid (CID 104824459) is 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(Cl)s1)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is YLBIEKMJMPEKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-17(8-10-5-6-12(15)20-10)7-9-3-2-4-11(16)13(9)14(18)19/h2-6H,7-8,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 104824459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).