1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane

C16H26N2O — CID 43162422

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
SMILESCc1ccc(OCCCN2CCCNCC2)cc1C
InChIInChI=1S/C16H26N2O/c1-14-5-6-16(13-15(14)2)19-12-4-10-18-9-3-7-17-8-11-18/h5-6,13,17H,3-4,7-12H2,1-2H3
InChIKeySRKYNTGQXONNOJ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.37
Rot. Bonds5

About 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane

1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane (PubChem CID 43162422) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
PubChem CID43162422
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
SMILESCc1ccc(OCCCN2CCCNCC2)cc1C
InChIInChI=1S/C16H26N2O/c1-14-5-6-16(13-15(14)2)19-12-4-10-18-9-3-7-17-8-11-18/h5-6,13,17H,3-4,7-12H2,1-2H3
InChIKeySRKYNTGQXONNOJ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane (CID 43162422) is 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane is Cc1ccc(OCCCN2CCCNCC2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane?
The InChIKey is SRKYNTGQXONNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-14-5-6-16(13-15(14)2)19-12-4-10-18-9-3-7-17-8-11-18/h5-6,13,17H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane?
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 43162422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).