4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol

C17H21ClN2OS — CID 102049736

IUPAC4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCCSCCN(Cc1ccccn1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H21ClN2OS/c1-2-22-10-9-20(13-16-5-3-4-8-19-16)12-14-11-15(18)6-7-17(14)21/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyOCBIMEYZYOHREE-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.20
Rot. Bonds8

About 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol

4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 102049736) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID102049736
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCCSCCN(Cc1ccccn1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H21ClN2OS/c1-2-22-10-9-20(13-16-5-3-4-8-19-16)12-14-11-15(18)6-7-17(14)21/h3-8,11,21H,2,9-10,12-13H2,1H3
InChIKeyOCBIMEYZYOHREE-UHFFFAOYSA-N
XLogP4.20
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-N-methylaniline
CID 71033806
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
5-chloro-2-hydroxy-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43565718
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
N-[6-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2,2-dimethylpropanamide;lead(2+);dinitrate
CID 139140239
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
2-phenylsulfanyl-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 140747992
2-[2-methylsulfanylethyl(pyridin-2-ylmethyl)amino]ethanethiol
CID 102450368
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[(6-chloroquinolin-4-yl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46954062

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol (CID 102049736) is 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol is CCSCCN(Cc1ccccn1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is OCBIMEYZYOHREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-2-22-10-9-20(13-16-5-3-4-8-19-16)12-14-11-15(18)6-7-17(14)21/h3-8,11,21H,2,9-10,12-13H2,1H3.
What are the key properties of 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 336.89 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 102049736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).