2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol

C17H22N2OS — CID 11771101

IUPAC2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol
SMILESCN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
InChIInChI=1S/C17H22N2OS/c1-19(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-20)11-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
InChIKeyOFFZXSBVSKRSFL-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol

2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol (PubChem CID 11771101) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol.

Molecular Properties

Compound Name2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol
PubChem CID11771101
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol
SMILESCN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
InChIInChI=1S/C17H22N2OS/c1-19(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-20)11-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
InChIKeyOFFZXSBVSKRSFL-UHFFFAOYSA-N
XLogP3.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol?
The IUPAC name of 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol (CID 11771101) is 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol.
What is the SMILES notation for 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol?
The canonical SMILES for 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol is CN(C)Cc1ccccc1Sc1ccc(CCO)cc1N.
What is the InChIKey of 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol?
The InChIKey is OFFZXSBVSKRSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-19(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-20)11-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3.
What are the key properties of 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol?
2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol has a molecular weight of 302.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]ethanol is sourced from PubChem (CID 11771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).