4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline

C15H25N3O — CID 63671935

IUPAC4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCCN(C)CC2)ccc1N
InChIInChI=1S/C15H25N3O/c1-3-11-19-15-12-13(5-6-14(15)16)18-8-4-7-17(2)9-10-18/h5-6,12H,3-4,7-11,16H2,1-2H3
InChIKeyWVSKKPJNUXSWGO-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.20
Rot. Bonds4

About 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline

4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline (PubChem CID 63671935) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
PubChem CID63671935
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCCN(C)CC2)ccc1N
InChIInChI=1S/C15H25N3O/c1-3-11-19-15-12-13(5-6-14(15)16)18-8-4-7-17(2)9-10-18/h5-6,12H,3-4,7-11,16H2,1-2H3
InChIKeyWVSKKPJNUXSWGO-UHFFFAOYSA-N
XLogP2.20
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline (CID 63671935) is 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline is CCCOc1cc(N2CCCN(C)CC2)ccc1N.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline?
The InChIKey is WVSKKPJNUXSWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-11-19-15-12-13(5-6-14(15)16)18-8-4-7-17(2)9-10-18/h5-6,12H,3-4,7-11,16H2,1-2H3.
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline?
4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline has a molecular weight of 263.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline is sourced from PubChem (CID 63671935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).