2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane

C17H28N2O — CID 82248528

IUPAC2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane
SMILESCc1ccccc1OCCCCN1CCCNCC1C
InChIInChI=1S/C17H28N2O/c1-15-8-3-4-9-17(15)20-13-6-5-11-19-12-7-10-18-14-16(19)2/h3-4,8-9,16,18H,5-7,10-14H2,1-2H3
InChIKeySARSHJNJTDOJKK-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.84
Rot. Bonds6

About 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane

2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane (PubChem CID 82248528) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane
PubChem CID82248528
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane
SMILESCc1ccccc1OCCCCN1CCCNCC1C
InChIInChI=1S/C17H28N2O/c1-15-8-3-4-9-17(15)20-13-6-5-11-19-12-7-10-18-14-16(19)2/h3-4,8-9,16,18H,5-7,10-14H2,1-2H3
InChIKeySARSHJNJTDOJKK-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.84
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

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3-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
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3-[(2-methylphenoxy)methyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane?
The IUPAC name of 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane (CID 82248528) is 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane.
What is the SMILES notation for 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane?
The canonical SMILES for 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane is Cc1ccccc1OCCCCN1CCCNCC1C.
What is the InChIKey of 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane?
The InChIKey is SARSHJNJTDOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-15-8-3-4-9-17(15)20-13-6-5-11-19-12-7-10-18-14-16(19)2/h3-4,8-9,16,18H,5-7,10-14H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane?
2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane has a molecular weight of 276.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylphenoxy)butyl]-1,4-diazepane is sourced from PubChem (CID 82248528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).