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

C14H22N2OS — CID 79603969

IUPAC2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
SMILESCNC(C)c1ccc(N2CCCSCC2)cc1O
InChIInChI=1S/C14H22N2OS/c1-11(15-2)13-5-4-12(10-14(13)17)16-6-3-8-18-9-7-16/h4-5,10-11,15,17H,3,6-9H2,1-2H3
InChIKeyXARZHAIKOGRJQJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.62
Rot. Bonds3

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

2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol (PubChem CID 79603969) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
PubChem CID79603969
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol
SMILESCNC(C)c1ccc(N2CCCSCC2)cc1O
InChIInChI=1S/C14H22N2OS/c1-11(15-2)13-5-4-12(10-14(13)17)16-6-3-8-18-9-7-16/h4-5,10-11,15,17H,3,6-9H2,1-2H3
InChIKeyXARZHAIKOGRJQJ-UHFFFAOYSA-N
XLogP2.62
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.62
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-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600608
1-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-4-methylazepan-4-ol
CID 107405015
2-[1-(methylamino)ethyl]-5-(4-propan-2-ylpiperidin-1-yl)phenol
CID 103496849
5-(4,4-diethylpiperidin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79591200
5-[4-(1-hydroxyethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 106836255
5-(4-ethylazepan-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79604082
5-[4-(hydroxymethyl)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
CID 79600236
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
2-[1-(methylamino)ethyl]-5-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenol
CID 114410350
4-[3-hydroxy-4-[1-(methylamino)ethyl]phenyl]-1-methylpiperazin-2-one
CID 79603826
2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
CID 79591492
5-(azocan-1-yl)-2-(1-hydroxyethyl)phenol
CID 79603067

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol?
The IUPAC name of 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol (CID 79603969) is 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol?
The canonical SMILES for 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol is CNC(C)c1ccc(N2CCCSCC2)cc1O.
What is the InChIKey of 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol?
The InChIKey is XARZHAIKOGRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11(15-2)13-5-4-12(10-14(13)17)16-6-3-8-18-9-7-16/h4-5,10-11,15,17H,3,6-9H2,1-2H3.
What are the key properties of 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol?
2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol has a molecular weight of 266.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-5-(1,4-thiazepan-4-yl)phenol is sourced from PubChem (CID 79603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).