4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol

C17H23NO — CID 63217778

IUPAC4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1(C)CCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO/c1-17(2)10-6-11-18(17)14-16-9-5-8-15(13-16)7-3-4-12-19/h5,8-9,13,19H,4,6,10-12,14H2,1-2H3
InChIKeyLTAWEBGSRUZJFQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.79
Rot. Bonds3

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

4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 63217778) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID63217778
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1(C)CCCN1Cc1cccc(C#CCCO)c1
InChIInChI=1S/C17H23NO/c1-17(2)10-6-11-18(17)14-16-9-5-8-15(13-16)7-3-4-12-19/h5,8-9,13,19H,4,6,10-12,14H2,1-2H3
InChIKeyLTAWEBGSRUZJFQ-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
4-[4-[2-(2,2-dimethylpyrrolidin-1-yl)ethoxy]phenyl]but-3-yn-1-ol
CID 63217419
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103699
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 63217778) is 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is CC1(C)CCCN1Cc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is LTAWEBGSRUZJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-17(2)10-6-11-18(17)14-16-9-5-8-15(13-16)7-3-4-12-19/h5,8-9,13,19H,4,6,10-12,14H2,1-2H3.
What are the key properties of 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 257.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63217778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).