[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol

C18H29NO2 — CID 20619549

IUPAC[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1cccc(OCCCN2CCCC2CO)c1
InChIInChI=1S/C18H29NO2/c1-18(2,3)15-7-4-9-17(13-15)21-12-6-11-19-10-5-8-16(19)14-20/h4,7,9,13,16,20H,5-6,8,10-12,14H2,1-3H3
InChIKeyVEJPNHSPQZPTRR-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.21
Rot. Bonds6

About [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol

[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol (PubChem CID 20619549) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
PubChem CID20619549
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1cccc(OCCCN2CCCC2CO)c1
InChIInChI=1S/C18H29NO2/c1-18(2,3)15-7-4-9-17(13-15)21-12-6-11-19-10-5-8-16(19)14-20/h4,7,9,13,16,20H,5-6,8,10-12,14H2,1-3H3
InChIKeyVEJPNHSPQZPTRR-UHFFFAOYSA-N
XLogP3.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
3-[1-[3-(3-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62467990
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387
[1-[2-(3-fluorophenoxy)ethyl]piperidin-2-yl]methanol
CID 110892154
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
[(2R)-1-[2-(3,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62046348
1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585
1-tert-butyl-4-[3-(3-tert-butylphenoxy)propyl]piperazine
CID 135165094
(2S)-2-(methoxymethyl)-1-(3-phenoxypropyl)pyrrolidine
CID 141200367
3-[1-[2-(3-aminophenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 62466799

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol (CID 20619549) is [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol is CC(C)(C)c1cccc(OCCCN2CCCC2CO)c1.
What is the InChIKey of [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol?
The InChIKey is VEJPNHSPQZPTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2,3)15-7-4-9-17(13-15)21-12-6-11-19-10-5-8-16(19)14-20/h4,7,9,13,16,20H,5-6,8,10-12,14H2,1-3H3.
What are the key properties of [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol?
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol has a molecular weight of 291.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 20619549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).