3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol

C18H25NO2 — CID 63623569

IUPAC3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCC1CCCN(CCOc2cccc(C#CCO)c2)CC1
InChIInChI=1S/C18H25NO2/c1-16-5-3-10-19(11-9-16)12-14-21-18-8-2-6-17(15-18)7-4-13-20/h2,6,8,15-16,20H,3,5,9-14H2,1H3
InChIKeyLHMRDIAEZUZCEE-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.53
Rot. Bonds4

About 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol

3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 63623569) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID63623569
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCC1CCCN(CCOc2cccc(C#CCO)c2)CC1
InChIInChI=1S/C18H25NO2/c1-16-5-3-10-19(11-9-16)12-14-21-18-8-2-6-17(15-18)7-4-13-20/h2,6,8,15-16,20H,3,5,9-14H2,1H3
InChIKeyLHMRDIAEZUZCEE-UHFFFAOYSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.53
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

3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]methanamine
CID 63623878
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836089
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
3-[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 81326509
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
3-[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 62383394
3-[3-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 63865200
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389
3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 115561292

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol (CID 63623569) is 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol is CC1CCCN(CCOc2cccc(C#CCO)c2)CC1.
What is the InChIKey of 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is LHMRDIAEZUZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-16-5-3-10-19(11-9-16)12-14-21-18-8-2-6-17(15-18)7-4-13-20/h2,6,8,15-16,20H,3,5,9-14H2,1H3.
What are the key properties of 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63623569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).