N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine

C22H29FN2O — CID 57410012

IUPACN-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine
SMILESCC1(C)CC(N(CCNCc2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C22H29FN2O/c1-22(2)16-21(12-15-26-22)25(20-10-8-19(23)9-11-20)14-13-24-17-18-6-4-3-5-7-18/h3-11,21,24H,12-17H2,1-2H3
InChIKeyNPAJYRWDXPOZGZ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.38
Rot. Bonds7

About N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine

N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine (PubChem CID 57410012) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine
PubChem CID57410012
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC NameN-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine
SMILESCC1(C)CC(N(CCNCc2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C22H29FN2O/c1-22(2)16-21(12-15-26-22)25(20-10-8-19(23)9-11-20)14-13-24-17-18-6-4-3-5-7-18/h3-11,21,24H,12-17H2,1-2H3
InChIKeyNPAJYRWDXPOZGZ-UHFFFAOYSA-N
XLogP4.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine (CID 57410012) is N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine is CC1(C)CC(N(CCNCc2ccccc2)c2ccc(F)cc2)CCO1.
What is the InChIKey of N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine?
The InChIKey is NPAJYRWDXPOZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-22(2)16-21(12-15-26-22)25(20-10-8-19(23)9-11-20)14-13-24-17-18-6-4-3-5-7-18/h3-11,21,24H,12-17H2,1-2H3.
What are the key properties of N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine?
N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine has a molecular weight of 356.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(2,2-dimethyloxan-4-yl)-N'-(4-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 57410012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).