[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid

C18H22N2O5S — CID 146079399

IUPAC[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccc(CO)cc1N.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2OS.C2H2O4/c1-18(2)10-13-5-3-4-6-15(13)20-16-8-7-12(11-19)9-14(16)17;3-1(4)2(5)6/h3-9,19H,10-11,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySNCODOZNXSBCJG-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.13
Rot. Bonds5

About [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid

[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid (PubChem CID 146079399) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid.

Molecular Properties

Compound Name[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
PubChem CID146079399
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccc(CO)cc1N.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2OS.C2H2O4/c1-18(2)10-13-5-3-4-6-15(13)20-16-8-7-12(11-19)9-14(16)17;3-1(4)2(5)6/h3-9,19H,10-11,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySNCODOZNXSBCJG-UHFFFAOYSA-N
XLogP2.13
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
CID 11483535
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
(3-amino-4-benzylsulfanylphenyl)methanol
CID 178200294
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
CID 23572143
(Z)-but-2-enedioic acid;1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 20841313
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
[2-[2-[(dimethylamino)methyl]-4-tributylstannylphenyl]sulfanylphenyl]methanol
CID 71521438
[3-amino-4-[4-fluoro-2-(methylaminomethyl)phenyl]sulfanylphenyl]methanol
CID 24773642
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
CID 16641185
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid?
The IUPAC name of [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid (CID 146079399) is [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid.
What is the SMILES notation for [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid?
The canonical SMILES for [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid is CN(C)Cc1ccccc1Sc1ccc(CO)cc1N.O=C(O)C(=O)O.
What is the InChIKey of [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid?
The InChIKey is SNCODOZNXSBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS.C2H2O4/c1-18(2)10-13-5-3-4-6-15(13)20-16-8-7-12(11-19)9-14(16)17;3-1(4)2(5)6/h3-9,19H,10-11,17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid?
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid has a molecular weight of 378.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid is sourced from PubChem (CID 146079399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).