N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine

C20H34N2O — CID 4895189

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3
InChIKeySJTZTKSEPKJZMN-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.52
Rot. Bonds8

About N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine

N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4895189) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4895189
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3
InChIKeySJTZTKSEPKJZMN-UHFFFAOYSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.52
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-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine (CID 4895189) is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is SJTZTKSEPKJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 318.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4895189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).