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

C16H27N3O — CID 79600608

IUPAC5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N2CCC(N(C)C)CC2)cc1O
InChIInChI=1S/C16H27N3O/c1-12(17-2)15-6-5-14(11-16(15)20)19-9-7-13(8-10-19)18(3)4/h5-6,11-13,17,20H,7-10H2,1-4H3
InChIKeyIBAZDXFGKRCUJX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.20
Rot. Bonds4

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

5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol (PubChem CID 79600608) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
PubChem CID79600608
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N2CCC(N(C)C)CC2)cc1O
InChIInChI=1S/C16H27N3O/c1-12(17-2)15-6-5-14(11-16(15)20)19-9-7-13(8-10-19)18(3)4/h5-6,11-13,17,20H,7-10H2,1-4H3
InChIKeyIBAZDXFGKRCUJX-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol?
The IUPAC name of 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol (CID 79600608) is 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol.
What is the SMILES notation for 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol?
The canonical SMILES for 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol is CNC(C)c1ccc(N2CCC(N(C)C)CC2)cc1O.
What is the InChIKey of 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol?
The InChIKey is IBAZDXFGKRCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(17-2)15-6-5-14(11-16(15)20)19-9-7-13(8-10-19)18(3)4/h5-6,11-13,17,20H,7-10H2,1-4H3.
What are the key properties of 5-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol?
5-[4-(dimethylamino)piperidin-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-[4-(dimethylamino)piperidin-1-yl]-2-[1-(methylamino)ethyl]phenol is sourced from PubChem (CID 79600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).