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

C17H27N3 — CID 64944731

IUPAC4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(N2CCCNC(C)(C3CC3)C2)cc1
InChIInChI=1S/C17H27N3/c1-17(14-5-6-14)13-20(12-4-11-18-17)16-9-7-15(8-10-16)19(2)3/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyGABFSLAIXHJAFJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.72
Rot. Bonds3

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

4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline (PubChem CID 64944731) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
PubChem CID64944731
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(N2CCCNC(C)(C3CC3)C2)cc1
InChIInChI=1S/C17H27N3/c1-17(14-5-6-14)13-20(12-4-11-18-17)16-9-7-15(8-10-16)19(2)3/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyGABFSLAIXHJAFJ-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline (CID 64944731) is 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline is CN(C)c1ccc(N2CCCNC(C)(C3CC3)C2)cc1.
What is the InChIKey of 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
The InChIKey is GABFSLAIXHJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(14-5-6-14)13-20(12-4-11-18-17)16-9-7-15(8-10-16)19(2)3/h7-10,14,18H,4-6,11-13H2,1-3H3.
What are the key properties of 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline?
4-(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 4-(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 64944731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).