3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline

C17H27N3 — CID 115379292

IUPAC3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(N2CCCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C17H27N3/c1-17(14-8-9-14)13-20(11-5-10-18-17)16-7-4-6-15(12-16)19(2)3/h4,6-7,12,14,18H,5,8-11,13H2,1-3H3
InChIKeyWGGLTPQJLXRMLJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.72
Rot. Bonds3

About 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline

3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline (PubChem CID 115379292) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
PubChem CID115379292
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(N2CCCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C17H27N3/c1-17(14-8-9-14)13-20(11-5-10-18-17)16-7-4-6-15(12-16)19(2)3/h4,6-7,12,14,18H,5,8-11,13H2,1-3H3
InChIKeyWGGLTPQJLXRMLJ-UHFFFAOYSA-N
XLogP2.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The IUPAC name of 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline (CID 115379292) is 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline is CN(C)c1cccc(N2CCCNC(C)(C3CC3)C2)c1.
What is the InChIKey of 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The InChIKey is WGGLTPQJLXRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(14-8-9-14)13-20(11-5-10-18-17)16-7-4-6-15(12-16)19(2)3/h4,6-7,12,14,18H,5,8-11,13H2,1-3H3.
What are the key properties of 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 115379292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).