[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol

C18H29NO2 — CID 102788406

IUPAC[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(OCCN2CCC(C)C2CO)ccc1C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)17-6-5-16(11-15(17)4)21-10-9-19-8-7-14(3)18(19)12-20/h5-6,11,13-14,18,20H,7-10,12H2,1-4H3
InChIKeyWMJPNMQIHWPZEK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.20
Rot. Bonds6

About [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol

[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol (PubChem CID 102788406) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
PubChem CID102788406
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(OCCN2CCC(C)C2CO)ccc1C(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)17-6-5-16(11-15(17)4)21-10-9-19-8-7-14(3)18(19)12-20/h5-6,11,13-14,18,20H,7-10,12H2,1-4H3
InChIKeyWMJPNMQIHWPZEK-UHFFFAOYSA-N
XLogP3.20
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-methyl-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788914
[1-[2-[3-(aminomethyl)phenoxy]ethyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778067
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
[1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778148
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
CID 102781528
2-methyl-5-[1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 71846094
2-methyl-5-[(2R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 97003707
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
2,6-dimethyl-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine;oxalic acid
CID 2935770
2,3-bis[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]-1,4-dioxane
CID 3107301

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol (CID 102788406) is [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol is Cc1cc(OCCN2CCC(C)C2CO)ccc1C(C)C.
What is the InChIKey of [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is WMJPNMQIHWPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)17-6-5-16(11-15(17)4)21-10-9-19-8-7-14(3)18(19)12-20/h5-6,11,13-14,18,20H,7-10,12H2,1-4H3.
What are the key properties of [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol?
[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 291.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 102788406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).