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

C22H38N2O — CID 4871104

IUPACN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C22H38N2O/c1-22(2)18-21(12-16-25-22)20(17-19-9-6-5-7-10-19)11-14-23-13-8-15-24(3)4/h5-7,9-10,20-21,23H,8,11-18H2,1-4H3
InChIKeyNUXBPJRERSFVCH-UHFFFAOYSA-N
MW346.56 g/mol
LogP3.98
Rot. Bonds10

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

N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4871104) 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)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4871104
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C22H38N2O/c1-22(2)18-21(12-16-25-22)20(17-19-9-6-5-7-10-19)11-14-23-13-8-15-24(3)4/h5-7,9-10,20-21,23H,8,11-18H2,1-4H3
InChIKeyNUXBPJRERSFVCH-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine (CID 4871104) is N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NUXBPJRERSFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-22(2)18-21(12-16-25-22)20(17-19-9-6-5-7-10-19)11-14-23-13-8-15-24(3)4/h5-7,9-10,20-21,23H,8,11-18H2,1-4H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 346.56 g/mol, XLogP of 3.98, 10 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)-4-phenylbutyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4871104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).