3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol

C13H14ClNOS — CID 78959997

IUPAC3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)c1cccs1
InChIInChI=1S/C13H14ClNOS/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3
InChIKeyQNWYVKSMOSXLKY-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.96
Rot. Bonds4

About 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol

3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol (PubChem CID 78959997) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
PubChem CID78959997
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
SMILESCC(NCc1c(O)cccc1Cl)c1cccs1
InChIInChI=1S/C13H14ClNOS/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3
InChIKeyQNWYVKSMOSXLKY-UHFFFAOYSA-N
XLogP3.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182757
1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]naphthalen-2-ol
CID 28683496
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 28683494
N-[(2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182728
3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
CID 78959189
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
N-(2,6-dichlorophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81407882
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol (CID 78959997) is 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol is CC(NCc1c(O)cccc1Cl)c1cccs1.
What is the InChIKey of 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
The InChIKey is QNWYVKSMOSXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-9(13-6-3-7-17-13)15-8-10-11(14)4-2-5-12(10)16/h2-7,9,15-16H,8H2,1H3.
What are the key properties of 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol?
3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol has a molecular weight of 267.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol is sourced from PubChem (CID 78959997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).