4-(azepan-1-ylmethyl)-N,N-dimethylaniline

C15H24N2 — CID 792618

IUPAC4-(azepan-1-ylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C15H24N2/c1-16(2)15-9-7-14(8-10-15)13-17-11-5-3-4-6-12-17/h7-10H,3-6,11-13H2,1-2H3
InChIKeyCYXAYBJLXBBWIO-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.13
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-N,N-dimethylaniline

4-(azepan-1-ylmethyl)-N,N-dimethylaniline (PubChem CID 792618) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N,N-dimethylaniline
PubChem CID792618
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name4-(azepan-1-ylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C15H24N2/c1-16(2)15-9-7-14(8-10-15)13-17-11-5-3-4-6-12-17/h7-10H,3-6,11-13H2,1-2H3
InChIKeyCYXAYBJLXBBWIO-UHFFFAOYSA-N
XLogP3.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N,N-dimethylaniline?
The IUPAC name of 4-(azepan-1-ylmethyl)-N,N-dimethylaniline (CID 792618) is 4-(azepan-1-ylmethyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N,N-dimethylaniline is CN(C)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N,N-dimethylaniline?
The InChIKey is CYXAYBJLXBBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-16(2)15-9-7-14(8-10-15)13-17-11-5-3-4-6-12-17/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 4-(azepan-1-ylmethyl)-N,N-dimethylaniline?
4-(azepan-1-ylmethyl)-N,N-dimethylaniline has a molecular weight of 232.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N,N-dimethylaniline is sourced from PubChem (CID 792618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).