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

C17H23NO2 — CID 62972396

IUPAC4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cccc(C#CCCO)c2)CCCO1
InChIInChI=1S/C17H23NO2/c1-15-13-18(9-5-11-20-15)14-17-8-4-7-16(12-17)6-2-3-10-19/h4,7-8,12,15,19H,3,5,9-11,13-14H2,1H3
InChIKeyUJIUETGIPSGQHQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.03
Rot. Bonds3

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

4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 62972396) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID62972396
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2cccc(C#CCCO)c2)CCCO1
InChIInChI=1S/C17H23NO2/c1-15-13-18(9-5-11-20-15)14-17-8-4-7-16(12-17)6-2-3-10-19/h4,7-8,12,15,19H,3,5,9-11,13-14H2,1H3
InChIKeyUJIUETGIPSGQHQ-UHFFFAOYSA-N
XLogP2.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol with MolForge

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Related Compounds

3-[3-[(2-methylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54969416
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 62972395
4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol (CID 62972396) is 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol is CC1CN(Cc2cccc(C#CCCO)c2)CCCO1.
What is the InChIKey of 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is UJIUETGIPSGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-15-13-18(9-5-11-20-15)14-17-8-4-7-16(12-17)6-2-3-10-19/h4,7-8,12,15,19H,3,5,9-11,13-14H2,1H3.
What are the key properties of 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol?
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 273.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62972396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).