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

C18H26N2O — CID 63635212

IUPAC4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCN1CCN(Cc2cccc(C#CCCO)c2)CC1(C)C
InChIInChI=1S/C18H26N2O/c1-18(2)15-20(11-10-19(18)3)14-17-9-6-8-16(13-17)7-4-5-12-21/h6,8-9,13,21H,5,10-12,14-15H2,1-3H3
InChIKeyJNWQFQRLMLIYHA-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.95
Rot. Bonds3

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

4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 63635212) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID63635212
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCN1CCN(Cc2cccc(C#CCCO)c2)CC1(C)C
InChIInChI=1S/C18H26N2O/c1-18(2)15-20(11-10-19(18)3)14-17-9-6-8-16(13-17)7-4-5-12-21/h6,8-9,13,21H,5,10-12,14-15H2,1-3H3
InChIKeyJNWQFQRLMLIYHA-UHFFFAOYSA-N
XLogP1.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.95
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

4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103699
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63604707
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
(3-pent-1-ynylphenyl)methanol
CID 11159609
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 63635212) is 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol is CN1CCN(Cc2cccc(C#CCCO)c2)CC1(C)C.
What is the InChIKey of 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is JNWQFQRLMLIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)15-20(11-10-19(18)3)14-17-9-6-8-16(13-17)7-4-5-12-21/h6,8-9,13,21H,5,10-12,14-15H2,1-3H3.
What are the key properties of 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 286.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63635212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).