[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol

C16H19IN2OS — CID 24773805

IUPAC[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol
SMILESCN(C)Cc1cc(I)ccc1Sc1ccc(CO)cc1N
InChIInChI=1S/C16H19IN2OS/c1-19(2)9-12-8-13(17)4-6-15(12)21-16-5-3-11(10-20)7-14(16)18/h3-8,20H,9-10,18H2,1-2H3
InChIKeyZUJSUIUCXPKMMG-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.58
Rot. Bonds5

About [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol

[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol (PubChem CID 24773805) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol
PubChem CID24773805
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC Name[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol
SMILESCN(C)Cc1cc(I)ccc1Sc1ccc(CO)cc1N
InChIInChI=1S/C16H19IN2OS/c1-19(2)9-12-8-13(17)4-6-15(12)21-16-5-3-11(10-20)7-14(16)18/h3-8,20H,9-10,18H2,1-2H3
InChIKeyZUJSUIUCXPKMMG-UHFFFAOYSA-N
XLogP3.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-phenyl]-methanol
CID 44398372
[3-Methyl-4-(2-piperazin-1-ylphenyl)sulfanylphenyl]methanol
CID 118753231
N,N-dimethyl-2-(2''-amino-4''-hydroxymethyl-phenylthio)-5-bromobenzylamine
CID 24773552
[3-Amino-4-(2-methylaminomethyl-phenylsulfanyl)-phenyl]-methanol
CID 11265803
3-[3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-phenyl]-propan-1-ol
CID 11301538
2-[3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-phenyl]-ethanol
CID 11771101
N,N-dimethyl-2-(2''-amino-4''-hydroxymethyl-phenylthio)-5-fluorobenzylamine
CID 24773804
[3-amino-4-[4-bromo-2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 24773556
[3-amino-4-[4-fluoro-2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 24773806
[3-amino-4-[4-iodo-2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 24773807
[10-[3-(Dimethylamino)propyl]phenothiazin-2-yl]methanol
CID 44286084
[2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]methanol
CID 16640767

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol?
The IUPAC name of [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol (CID 24773805) is [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol?
The canonical SMILES for [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol is CN(C)Cc1cc(I)ccc1Sc1ccc(CO)cc1N.
What is the InChIKey of [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol?
The InChIKey is ZUJSUIUCXPKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2OS/c1-19(2)9-12-8-13(17)4-6-15(12)21-16-5-3-11(10-20)7-14(16)18/h3-8,20H,9-10,18H2,1-2H3.
What are the key properties of [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol?
[3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol has a molecular weight of 414.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 24773805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).