4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine

C14H22N2O — CID 65081872

IUPAC4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCOCC2)cc1
InChIInChI=1S/C14H22N2O/c1-16(2)14-7-5-13(6-8-14)15-12-4-3-10-17-11-9-12/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyJUYGHUQDDPVSNP-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.73
Rot. Bonds3

About 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine (PubChem CID 65081872) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine
PubChem CID65081872
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCOCC2)cc1
InChIInChI=1S/C14H22N2O/c1-16(2)14-7-5-13(6-8-14)15-12-4-3-10-17-11-9-12/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyJUYGHUQDDPVSNP-UHFFFAOYSA-N
XLogP2.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.73
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-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine (CID 65081872) is 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine is CN(C)c1ccc(NC2CCCOCC2)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine?
The InChIKey is JUYGHUQDDPVSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-16(2)14-7-5-13(6-8-14)15-12-4-3-10-17-11-9-12/h5-8,12,15H,3-4,9-11H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine has a molecular weight of 234.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(oxepan-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 65081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).