(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol

C15H23NO2 — CID 86795938

IUPAC(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCCCCOc1ccccc1CN1CC[C@H](O)C1
InChIInChI=1S/C15H23NO2/c1-2-3-10-18-15-7-5-4-6-13(15)11-16-9-8-14(17)12-16/h4-7,14,17H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyZHZUNVHLOBKBEF-AWEZNQCLSA-N
MW249.35 g/mol
LogP2.43
Rot. Bonds6

About (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol

(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 86795938) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID86795938
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCCCCOc1ccccc1CN1CC[C@H](O)C1
InChIInChI=1S/C15H23NO2/c1-2-3-10-18-15-7-5-4-6-13(15)11-16-9-8-14(17)12-16/h4-7,14,17H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyZHZUNVHLOBKBEF-AWEZNQCLSA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.43
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-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
1-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-3-ol;hydrochloride
CID 131703576
1-[(2-hexoxyphenyl)methyl]piperidine-3-carbohydrazide
CID 54848066
[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 54794622
(3S)-1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-amine
CID 99941836
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77094318
[1-[(2-ethoxyphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114959752
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol (CID 86795938) is (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol is CCCCOc1ccccc1CN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is ZHZUNVHLOBKBEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-10-18-15-7-5-4-6-13(15)11-16-9-8-14(17)12-16/h4-7,14,17H,2-3,8-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol?
(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 249.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 86795938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).