4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol

C16H21NO2 — CID 82747869

IUPAC4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCN(Cc1ccccc1C#CCCO)C1CCOC1
InChIInChI=1S/C16H21NO2/c1-17(16-9-11-19-13-16)12-15-8-3-2-6-14(15)7-4-5-10-18/h2-3,6,8,16,18H,5,9-13H2,1H3
InChIKeyKSXVEHNIFZAPKO-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.64
Rot. Bonds4

About 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol

4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 82747869) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID82747869
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCN(Cc1ccccc1C#CCCO)C1CCOC1
InChIInChI=1S/C16H21NO2/c1-17(16-9-11-19-13-16)12-15-8-3-2-6-14(15)7-4-5-10-18/h2-3,6,8,16,18H,5,9-13H2,1H3
InChIKeyKSXVEHNIFZAPKO-UHFFFAOYSA-N
XLogP1.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-N-methyloxolan-3-amine
CID 63558537
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82749573
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729493
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
(3R)-N-benzyl-N-methyloxolan-3-amine
CID 178043856
4-methyl-2-[[methyl(oxolan-3-yl)amino]methyl]phenol
CID 82983002
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62978560
3-[[methyl(oxolan-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 82754485
3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748039
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 107523010
N,N'-dimethyl-N,N'-bis[(3S)-oxolan-3-yl]but-2-yne-1,4-diamine
CID 124729941
4-amino-2-[[methyl(oxolan-3-yl)amino]methyl]phenol
CID 82732035

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol (CID 82747869) is 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol is CN(Cc1ccccc1C#CCCO)C1CCOC1.
What is the InChIKey of 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is KSXVEHNIFZAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17(16-9-11-19-13-16)12-15-8-3-2-6-14(15)7-4-5-10-18/h2-3,6,8,16,18H,5,9-13H2,1H3.
What are the key properties of 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 259.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl(oxolan-3-yl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82747869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).