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

C21H36N2O — CID 4973317

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H36N2O/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19/h6-9,19-20,22H,10-16H2,1-5H3
InChIKeyOFXYFIUSQDZZBQ-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.83
Rot. Bonds8

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

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4973317) 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-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4973317
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C21H36N2O/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19/h6-9,19-20,22H,10-16H2,1-5H3
InChIKeyOFXYFIUSQDZZBQ-UHFFFAOYSA-N
XLogP3.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.83
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-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine (CID 4973317) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine is Cc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is OFXYFIUSQDZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19/h6-9,19-20,22H,10-16H2,1-5H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 332.53 g/mol, XLogP of 3.83, 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-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4973317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).