1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol

C14H20ClNO3 — CID 103535445

IUPAC1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CN(c2ccc(C(C)O)c(Cl)c2)CC1OC
InChIInChI=1S/C14H20ClNO3/c1-9(17)11-5-4-10(6-12(11)15)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3
InChIKeyYWMFOOIZVSUUSU-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol

1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol (PubChem CID 103535445) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
PubChem CID103535445
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
SMILESCOC1CN(c2ccc(C(C)O)c(Cl)c2)CC1OC
InChIInChI=1S/C14H20ClNO3/c1-9(17)11-5-4-10(6-12(11)15)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3
InChIKeyYWMFOOIZVSUUSU-UHFFFAOYSA-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

1-[2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
CID 102958940
(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
CID 103535462
1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol
CID 81102971
1-[2-chloro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanol
CID 102782260
1-[2-bromo-4-(3-methoxypyrrolidin-1-yl)phenyl]ethanol
CID 114069873
1-[2-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanol
CID 83220393
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061005
1-[4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]propan-1-one
CID 114065871
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
1-(3,4-dichlorophenyl)azetidin-3-ol
CID 155174092

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The IUPAC name of 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol (CID 103535445) is 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol is COC1CN(c2ccc(C(C)O)c(Cl)c2)CC1OC.
What is the InChIKey of 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
The InChIKey is YWMFOOIZVSUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-9(17)11-5-4-10(6-12(11)15)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3.
What are the key properties of 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol?
1-[2-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 1-[2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 103535445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).