(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol

C13H20ClNO2 — CID 55184861

IUPAC(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
SMILESCOCCCN(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-10(16)11-5-6-13(12(14)9-11)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyTTWFXXOCCOKESY-JTQLQIEISA-N
MW257.76 g/mol
LogP2.87
Rot. Bonds6

About (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol

(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol (PubChem CID 55184861) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
PubChem CID55184861
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
SMILESCOCCCN(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-10(16)11-5-6-13(12(14)9-11)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyTTWFXXOCCOKESY-JTQLQIEISA-N
XLogP2.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408
1-[3-chloro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 62910072
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
(1S)-1-[3-fluoro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 78940410
1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 82971014
4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
(1R)-1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 63371054
1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 62909049
(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939961
1-[[2-chloro-4-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]cyclopentan-1-ol
CID 104985486
(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 63370881
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol (CID 55184861) is (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol is COCCCN(C)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The InChIKey is TTWFXXOCCOKESY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(16)11-5-6-13(12(14)9-11)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol has a molecular weight of 257.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol is sourced from PubChem (CID 55184861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).