7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane

C16H26N2O — CID 82246475

IUPAC7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane
SMILESCc1ccc(OCCCN2CCNCCC2C)cc1
InChIInChI=1S/C16H26N2O/c1-14-4-6-16(7-5-14)19-13-3-11-18-12-10-17-9-8-15(18)2/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyLMYTYRNQVAVHLV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.45
Rot. Bonds5

About 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane

7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane (PubChem CID 82246475) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane
PubChem CID82246475
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane
SMILESCc1ccc(OCCCN2CCNCCC2C)cc1
InChIInChI=1S/C16H26N2O/c1-14-4-6-16(7-5-14)19-13-3-11-18-12-10-17-9-8-15(18)2/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyLMYTYRNQVAVHLV-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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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Related Compounds

2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187
1-[3-(4-fluorophenoxy)propyl]-2-methylpiperazine
CID 50999666
1-[3-(4-methylphenoxy)propyl]-2-(2-methylpropyl)piperazine
CID 82250822
1-[4-(4-methylphenoxy)butyl]-2-propan-2-ylpiperazine
CID 82250820
1-[3-(2-methoxyethoxy)propyl]-7-methyl-1,4-diazepane
CID 103414508
1-(7-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246411
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64870390
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
1-hexyl-7-methyl-1,4-diazepane
CID 64870586

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane?
The IUPAC name of 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane (CID 82246475) is 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane is Cc1ccc(OCCCN2CCNCCC2C)cc1.
What is the InChIKey of 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane?
The InChIKey is LMYTYRNQVAVHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-14-4-6-16(7-5-14)19-13-3-11-18-12-10-17-9-8-15(18)2/h4-7,15,17H,3,8-13H2,1-2H3.
What are the key properties of 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane?
7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[3-(4-methylphenoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 82246475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).