(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol

C12H18ClNO2 — CID 78939886

IUPAC(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
SMILESCCN(CCO)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8-9,15-16H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyREFFLSCLHOTTMG-VIFPVBQESA-N
MW243.73 g/mol
LogP2.21
Rot. Bonds5

About (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol

(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol (PubChem CID 78939886) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
PubChem CID78939886
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
SMILESCCN(CCO)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8-9,15-16H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyREFFLSCLHOTTMG-VIFPVBQESA-N
XLogP2.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 62908529
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482
2-[2-chloro-N-ethyl-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940268
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
2-[2-chloro-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-propan-2-ylacetamide
CID 63371225
(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
CID 78939072
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol (CID 78939886) is (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol is CCN(CCO)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol?
The InChIKey is REFFLSCLHOTTMG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-3-14(6-7-15)12-5-4-10(9(2)16)8-11(12)13/h4-5,8-9,15-16H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol has a molecular weight of 243.73 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol is sourced from PubChem (CID 78939886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).