5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol

C17H28N2O — CID 79604082

IUPAC5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
SMILESCCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1
InChIInChI=1S/C17H28N2O/c1-4-14-6-5-10-19(11-9-14)15-7-8-16(13(2)18-3)17(20)12-15/h7-8,12-14,18,20H,4-6,9-11H2,1-3H3
InChIKeyYMUCKPPUOKUGCY-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.69
Rot. Bonds4

About 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol

5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol (PubChem CID 79604082) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
PubChem CID79604082
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
SMILESCCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1
InChIInChI=1S/C17H28N2O/c1-4-14-6-5-10-19(11-9-14)15-7-8-16(13(2)18-3)17(20)12-15/h7-8,12-14,18,20H,4-6,9-11H2,1-3H3
InChIKeyYMUCKPPUOKUGCY-UHFFFAOYSA-N
XLogP3.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
5-[4-(hydroxymethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600236
2-[1-(methylamino)ethyl]-5-(4-propan-2-ylpiperidin-1-yl)phenol
CID 103496849
5-[4-(1-hydroxyethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 106836255
5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600608
5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79603649
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
CID 79603969
1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
CID 107405015
2-(1-hydroxyethyl)-5-(4-propylpiperidin-1-yl)phenol
CID 79603248
4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 79603826
5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol
CID 79590219

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol?
The IUPAC name of 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol (CID 79604082) is 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol.
What is the SMILES notation for 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol?
The canonical SMILES for 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol is CCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1.
What is the InChIKey of 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol?
The InChIKey is YMUCKPPUOKUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-14-6-5-10-19(11-9-14)15-7-8-16(13(2)18-3)17(20)12-15/h7-8,12-14,18,20H,4-6,9-11H2,1-3H3.
What are the key properties of 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol?
5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol has a molecular weight of 276.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol is sourced from PubChem (CID 79604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).