2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline

C14H23N3 — CID 114086199

IUPAC2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCC1CN(C)CCCN1c1ccccc1N
InChIInChI=1S/C14H23N3/c1-3-12-11-16(2)9-6-10-17(12)14-8-5-4-7-13(14)15/h4-5,7-8,12H,3,6,9-11,15H2,1-2H3
InChIKeyOLZMVGCGESPLFZ-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.19
Rot. Bonds2

About 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline

2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline (PubChem CID 114086199) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline
PubChem CID114086199
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCC1CN(C)CCCN1c1ccccc1N
InChIInChI=1S/C14H23N3/c1-3-12-11-16(2)9-6-10-17(12)14-8-5-4-7-13(14)15/h4-5,7-8,12H,3,6,9-11,15H2,1-2H3
InChIKeyOLZMVGCGESPLFZ-UHFFFAOYSA-N
XLogP2.19
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline (CID 114086199) is 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline is CCC1CN(C)CCCN1c1ccccc1N.
What is the InChIKey of 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline?
The InChIKey is OLZMVGCGESPLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-12-11-16(2)9-6-10-17(12)14-8-5-4-7-13(14)15/h4-5,7-8,12H,3,6,9-11,15H2,1-2H3.
What are the key properties of 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline?
2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline has a molecular weight of 233.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 114086199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).