1-(4-butoxy-2-methylphenyl)-1,4-diazepane

C16H26N2O — CID 83134110

IUPAC1-(4-butoxy-2-methylphenyl)-1,4-diazepane
SMILESCCCCOc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyMXBNARWSDXPCEN-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.97
Rot. Bonds5

About 1-(4-butoxy-2-methylphenyl)-1,4-diazepane

1-(4-butoxy-2-methylphenyl)-1,4-diazepane (PubChem CID 83134110) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(4-butoxy-2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-butoxy-2-methylphenyl)-1,4-diazepane
PubChem CID83134110
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(4-butoxy-2-methylphenyl)-1,4-diazepane
SMILESCCCCOc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyMXBNARWSDXPCEN-UHFFFAOYSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butoxy-2-methylphenyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane (CID 83134110) is 1-(4-butoxy-2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane is CCCCOc1ccc(N2CCCNCC2)c(C)c1.
What is the InChIKey of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The InChIKey is MXBNARWSDXPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3.
What are the key properties of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
1-(4-butoxy-2-methylphenyl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 83134110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).