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

C18H30N2O — CID 79591465

IUPAC2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
SMILESCCCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1
InChIInChI=1S/C18H30N2O/c1-4-6-15-7-5-11-20(12-10-15)16-8-9-17(14(2)19-3)18(21)13-16/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3
InChIKeyFSIMTBWGRDSPGW-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.08
Rot. Bonds5

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

2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol (PubChem CID 79591465) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
PubChem CID79591465
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
SMILESCCCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1
InChIInChI=1S/C18H30N2O/c1-4-6-15-7-5-11-20(12-10-15)16-8-9-17(14(2)19-3)18(21)13-16/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3
InChIKeyFSIMTBWGRDSPGW-UHFFFAOYSA-N
XLogP4.08
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol?
The IUPAC name of 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol (CID 79591465) is 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol?
The canonical SMILES for 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol is CCCC1CCCN(c2ccc(C(C)NC)c(O)c2)CC1.
What is the InChIKey of 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol?
The InChIKey is FSIMTBWGRDSPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-6-15-7-5-11-20(12-10-15)16-8-9-17(14(2)19-3)18(21)13-16/h8-9,13-15,19,21H,4-7,10-12H2,1-3H3.
What are the key properties of 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol?
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol has a molecular weight of 290.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol is sourced from PubChem (CID 79591465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).