5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol

C17H29N3O — CID 79590219

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N2CCCN(C)CC2)cc1O
InChIInChI=1S/C17H29N3O/c1-4-8-18-14(2)16-7-6-15(13-17(16)21)20-10-5-9-19(3)11-12-20/h6-7,13-14,18,21H,4-5,8-12H2,1-3H3
InChIKeyVBIGTXWPUVQBOK-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.59
Rot. Bonds5

About 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol

5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol (PubChem CID 79590219) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol
PubChem CID79590219
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol
SMILESCCCNC(C)c1ccc(N2CCCN(C)CC2)cc1O
InChIInChI=1S/C17H29N3O/c1-4-8-18-14(2)16-7-6-15(13-17(16)21)20-10-5-9-19(3)11-12-20/h6-7,13-14,18,21H,4-5,8-12H2,1-3H3
InChIKeyVBIGTXWPUVQBOK-UHFFFAOYSA-N
XLogP2.59
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.59
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-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol (CID 79590219) is 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol is CCCNC(C)c1ccc(N2CCCN(C)CC2)cc1O.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol?
The InChIKey is VBIGTXWPUVQBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-8-18-14(2)16-7-6-15(13-17(16)21)20-10-5-9-19(3)11-12-20/h6-7,13-14,18,21H,4-5,8-12H2,1-3H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol?
5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol has a molecular weight of 291.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-[1-(propylamino)ethyl]phenol is sourced from PubChem (CID 79590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).