2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol

C13H15ClN2OS — CID 61438284

IUPAC2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccc(O)c(N)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H15ClN2OS/c1-16(8-10-3-5-13(14)18-10)7-9-2-4-12(17)11(15)6-9/h2-6,17H,7-8,15H2,1H3
InChIKeyVRGIXORJNOKQIZ-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.32
Rot. Bonds4

About 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol

2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol (PubChem CID 61438284) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
PubChem CID61438284
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccc(O)c(N)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H15ClN2OS/c1-16(8-10-3-5-13(14)18-10)7-9-2-4-12(17)11(15)6-9/h2-6,17H,7-8,15H2,1H3
InChIKeyVRGIXORJNOKQIZ-UHFFFAOYSA-N
XLogP3.32
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 113335086
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-(4-trimethylsilylphenyl)methanamine
CID 103438323
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788790
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]furan-3-yl]methanamine
CID 55073926
2-amino-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 60890972
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline
CID 62182642
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 63883391
2-[(3-amino-4-hydroxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43376088
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]ethanamine
CID 107556200
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol?
The IUPAC name of 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol (CID 61438284) is 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol is CN(Cc1ccc(O)c(N)c1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol?
The InChIKey is VRGIXORJNOKQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-16(8-10-3-5-13(14)18-10)7-9-2-4-12(17)11(15)6-9/h2-6,17H,7-8,15H2,1H3.
What are the key properties of 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol?
2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol has a molecular weight of 282.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol is sourced from PubChem (CID 61438284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).