3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol

C16H21NO2 — CID 57262267

IUPAC3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol
SMILESCC(C)(Cc1ccc[nH]1)C(O)COc1ccccc1
InChIInChI=1S/C16H21NO2/c1-16(2,11-13-7-6-10-17-13)15(18)12-19-14-8-4-3-5-9-14/h3-10,15,17-18H,11-12H2,1-2H3
InChIKeyRNIXVCWGYCBMJF-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.02
Rot. Bonds6

About 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol

3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol (PubChem CID 57262267) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol
PubChem CID57262267
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol
SMILESCC(C)(Cc1ccc[nH]1)C(O)COc1ccccc1
InChIInChI=1S/C16H21NO2/c1-16(2,11-13-7-6-10-17-13)15(18)12-19-14-8-4-3-5-9-14/h3-10,15,17-18H,11-12H2,1-2H3
InChIKeyRNIXVCWGYCBMJF-UHFFFAOYSA-N
XLogP3.02
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-phenoxybutan-2-ol;ethane
CID 162239037
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
(3Z,5Z)-1,8-diphenoxyocta-3,5-diene-2,7-diol
CID 14026776
3-phenoxypropane-1,2-diol
CID 158587241
ethane;1-phenoxypropan-2-ol
CID 90926921
3-phenoxypropane-1,2-diol
CID 10857
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
actinium;3-phenoxypropane-1,2-diol
CID 22981458
(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
CID 11390719
2-(phenoxymethyl)propane-1,1,3,3-tetrol
CID 173269975

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol (CID 57262267) is 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol is CC(C)(Cc1ccc[nH]1)C(O)COc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol?
The InChIKey is RNIXVCWGYCBMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,11-13-7-6-10-17-13)15(18)12-19-14-8-4-3-5-9-14/h3-10,15,17-18H,11-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol?
3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenoxy-4-(1H-pyrrol-2-yl)butan-2-ol is sourced from PubChem (CID 57262267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).