5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol

C16H27N3O — CID 79603649

IUPAC5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
SMILESCCC1CN(c2ccc(C(C)NC)c(O)c2)CCN1C
InChIInChI=1S/C16H27N3O/c1-5-13-11-19(9-8-18(13)4)14-6-7-15(12(2)17-3)16(20)10-14/h6-7,10,12-13,17,20H,5,8-9,11H2,1-4H3
InChIKeyGEOGYDKLNLDCEF-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.20
Rot. Bonds4

About 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol

5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol (PubChem CID 79603649) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
PubChem CID79603649
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
SMILESCCC1CN(c2ccc(C(C)NC)c(O)c2)CCN1C
InChIInChI=1S/C16H27N3O/c1-5-13-11-19(9-8-18(13)4)14-6-7-15(12(2)17-3)16(20)10-14/h6-7,10,12-13,17,20H,5,8-9,11H2,1-4H3
InChIKeyGEOGYDKLNLDCEF-UHFFFAOYSA-N
XLogP2.20
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79604082
1-[5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968937
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-(hydroxymethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600236
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 79603826
1-[4-(3-ethyl-4-methylpiperazin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601191
5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600608
(2R)-2-ethyl-1-methyl-4-(4-methylphenyl)piperazine
CID 90267961
2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
CID 79603969

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol?
The IUPAC name of 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol (CID 79603649) is 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol.
What is the SMILES notation for 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol?
The canonical SMILES for 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol is CCC1CN(c2ccc(C(C)NC)c(O)c2)CCN1C.
What is the InChIKey of 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol?
The InChIKey is GEOGYDKLNLDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13-11-19(9-8-18(13)4)14-6-7-15(12(2)17-3)16(20)10-14/h6-7,10,12-13,17,20H,5,8-9,11H2,1-4H3.
What are the key properties of 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol?
5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol has a molecular weight of 277.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol is sourced from PubChem (CID 79603649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).