1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol

C15H24ClNO2 — CID 62908529

IUPAC1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CCO)c1ccc(C(C)O)cc1Cl
InChIInChI=1S/C15H24ClNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3
InChIKeyBRVDZAXMPULJNE-UHFFFAOYSA-N
MW285.81 g/mol
LogP3.38
Rot. Bonds7

About 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol

1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol (PubChem CID 62908529) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
PubChem CID62908529
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
SMILESCCC(CC)N(CCO)c1ccc(C(C)O)cc1Cl
InChIInChI=1S/C15H24ClNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3
InChIKeyBRVDZAXMPULJNE-UHFFFAOYSA-N
XLogP3.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 53.38
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

1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 54994585
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
2-[2-chloro-4-(methylaminomethyl)-N-pentan-3-ylanilino]ethanol
CID 81149182
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol (CID 62908529) is 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol is CCC(CC)N(CCO)c1ccc(C(C)O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
The InChIKey is BRVDZAXMPULJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-4-13(5-2)17(8-9-18)15-7-6-12(11(3)19)10-14(15)16/h6-7,10-11,13,18-19H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol?
1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol has a molecular weight of 285.81 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol is sourced from PubChem (CID 62908529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).