(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol

C14H20ClNO3 — CID 103535462

IUPAC(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CN(c2ccc([C@H](C)O)cc2Cl)CC1OC
InChIInChI=1S/C14H20ClNO3/c1-9(17)10-4-5-12(11(15)6-10)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3/t9-,13?,14?/m0/s1
InChIKeySRZKOXIQLIITOS-SQNUNTJVSA-N
MW285.77 g/mol
LogP2.24
Rot. Bonds4

About (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol

(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol (PubChem CID 103535462) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
PubChem CID103535462
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CN(c2ccc([C@H](C)O)cc2Cl)CC1OC
InChIInChI=1S/C14H20ClNO3/c1-9(17)10-4-5-12(11(15)6-10)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3/t9-,13?,14?/m0/s1
InChIKeySRZKOXIQLIITOS-SQNUNTJVSA-N
XLogP2.24
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-chloro-4-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 63370825
(1S)-1-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 78939185
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 62908706
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
(1R)-1-[3-chloro-4-(3-ethylpiperidin-1-yl)phenyl]ethanol
CID 63370938
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940987

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol (CID 103535462) is (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol is COC1CN(c2ccc([C@H](C)O)cc2Cl)CC1OC.
What is the InChIKey of (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The InChIKey is SRZKOXIQLIITOS-SQNUNTJVSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-9(17)10-4-5-12(11(15)6-10)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3/t9-,13?,14?/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol has a molecular weight of 285.77 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 103535462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).