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

C21H36N2O — CID 4975739

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3
InChIKeyGRUUTXSLUORAFV-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.91
Rot. Bonds9

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

N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4975739) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4975739
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3
InChIKeyGRUUTXSLUORAFV-UHFFFAOYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.91
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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Related Compounds

4-Propyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563683
4-Butyl-1-[3-(phenylpropoxy)propyl]piperidine
CID 44563684
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylethane-1,2-diamine
CID 4973317
3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-3-(4-fluoro-phenyl)-propylamine
CID 3129812
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(p-tolyl)propyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995260
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-phenylethyl)propan-1-amine
CID 5156378
Piperidine, 3-(alpha-(2-(diethylamino)ethoxy)phenethyl)-, dihydrochloride
CID 3024474
Piperidine, 4-(alpha-(2-(diethylamino)ethoxy)phenethyl)-, dihydrochloride
CID 3024476
Piperidine, 1-(2-(2-ethyltetrahydro-2-methyl-4-phenyl-2H-pyran-4-yl)ethyl)-
CID 3076290
Cambridge id 6000352
CID 3132829
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylpropane-1,3-diamine
CID 4871104
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylethane-1,2-diamine
CID 4893494

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine (CID 4975739) is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GRUUTXSLUORAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 332.53 g/mol, XLogP of 3.91, 9 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4975739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).