[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol

C16H25NO4 — CID 20666844

IUPAC[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol
SMILESCOc1cc(C(O)O)ccc1OCC(C)(C)N1CCCC1
InChIInChI=1S/C16H25NO4/c1-16(2,17-8-4-5-9-17)11-21-13-7-6-12(15(18)19)10-14(13)20-3/h6-7,10,15,18-19H,4-5,8-9,11H2,1-3H3
InChIKeyHRRPDMBQNFTAIJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.93
Rot. Bonds6

About [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol

[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol (PubChem CID 20666844) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol.

Molecular Properties

Compound Name[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol
PubChem CID20666844
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol
SMILESCOc1cc(C(O)O)ccc1OCC(C)(C)N1CCCC1
InChIInChI=1S/C16H25NO4/c1-16(2,17-8-4-5-9-17)11-21-13-7-6-12(15(18)19)10-14(13)20-3/h6-7,10,15,18-19H,4-5,8-9,11H2,1-3H3
InChIKeyHRRPDMBQNFTAIJ-UHFFFAOYSA-N
XLogP1.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)aniline
CID 58980833
1-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 63364683
1-[4-(1-hydroxyethyl)-2-methoxyphenoxy]-2,3-dimethylbutan-2-ol
CID 114494404
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775
[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
CID 20666845
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 43503877
1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-ol
CID 79701026
(1R)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanol
CID 78931308
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
1-[4-[1-(ethylamino)ethyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60882670

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol?
The IUPAC name of [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol (CID 20666844) is [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol.
What is the SMILES notation for [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol?
The canonical SMILES for [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol is COc1cc(C(O)O)ccc1OCC(C)(C)N1CCCC1.
What is the InChIKey of [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol?
The InChIKey is HRRPDMBQNFTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,17-8-4-5-9-17)11-21-13-7-6-12(15(18)19)10-14(13)20-3/h6-7,10,15,18-19H,4-5,8-9,11H2,1-3H3.
What are the key properties of [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol?
[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol has a molecular weight of 295.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]methanediol is sourced from PubChem (CID 20666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).