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

C22H38N2O — CID 4974479

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(C(CCNCCCN(C)C)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3
InChIKeyDJFIHPNECOPQER-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.22
Rot. Bonds9

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

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4974479) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4974479
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(C(CCNCCCN(C)C)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3
InChIKeyDJFIHPNECOPQER-UHFFFAOYSA-N
XLogP4.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.22
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'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine (CID 4974479) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine is Cc1ccc(C(CCNCCCN(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'-dimethylpropane-1,3-diamine?
The InChIKey is DJFIHPNECOPQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 346.56 g/mol, XLogP of 4.22, 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-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4974479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).