3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol

C15H19ClN2OS — CID 78959189

IUPAC3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
SMILESCN(C)C(CNCc1c(O)cccc1Cl)c1cccs1
InChIInChI=1S/C15H19ClN2OS/c1-18(2)13(15-7-4-8-20-15)10-17-9-11-12(16)5-3-6-14(11)19/h3-8,13,17,19H,9-10H2,1-2H3
InChIKeyDMZFWSMUIWEEGH-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.50
Rot. Bonds6

About 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol

3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol (PubChem CID 78959189) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
PubChem CID78959189
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
SMILESCN(C)C(CNCc1c(O)cccc1Cl)c1cccs1
InChIInChI=1S/C15H19ClN2OS/c1-18(2)13(15-7-4-8-20-15)10-17-9-11-12(16)5-3-6-14(11)19/h3-8,13,17,19H,9-10H2,1-2H3
InChIKeyDMZFWSMUIWEEGH-UHFFFAOYSA-N
XLogP3.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]benzene-1,2-diol
CID 43182622
2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-6-fluorophenol
CID 115951025
N'-[(4-chlorothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79420563
N,N-dimethyl-N'-(1,3-thiazol-5-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 62760162
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N'-[(2,4-difluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182595
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 43182619
(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 94823154
3-chloro-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenol
CID 103731573
N'-[(3-cyclopropylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79970542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol (CID 78959189) is 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol is CN(C)C(CNCc1c(O)cccc1Cl)c1cccs1.
What is the InChIKey of 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol?
The InChIKey is DMZFWSMUIWEEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-18(2)13(15-7-4-8-20-15)10-17-9-11-12(16)5-3-6-14(11)19/h3-8,13,17,19H,9-10H2,1-2H3.
What are the key properties of 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol?
3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol has a molecular weight of 310.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol is sourced from PubChem (CID 78959189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).