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

C13H20ClNO2 — CID 55184297

IUPAC(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
SMILESCCCN(CCO)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-6-15(7-8-16)13-5-4-11(10(2)17)9-12(13)14/h4-5,9-10,16-17H,3,6-8H2,1-2H3/t10-/m0/s1
InChIKeyCBHRODYSUPBVDI-JTQLQIEISA-N
MW257.76 g/mol
LogP2.60
Rot. Bonds6

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

(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol (PubChem CID 55184297) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
PubChem CID55184297
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
SMILESCCCN(CCO)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-6-15(7-8-16)13-5-4-11(10(2)17)9-12(13)14/h4-5,9-10,16-17H,3,6-8H2,1-2H3/t10-/m0/s1
InChIKeyCBHRODYSUPBVDI-JTQLQIEISA-N
XLogP2.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.60
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-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 62908529
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
1-[3-chloro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 62910072
2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide
CID 78940689
(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
CID 78939072
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol (CID 55184297) is (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol is CCCN(CCO)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol?
The InChIKey is CBHRODYSUPBVDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-6-15(7-8-16)13-5-4-11(10(2)17)9-12(13)14/h4-5,9-10,16-17H,3,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol has a molecular weight of 257.76 g/mol, XLogP of 2.60, 6 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-[2-hydroxyethyl(propyl)amino]phenyl]ethanol is sourced from PubChem (CID 55184297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).