3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine

C16H28N2 — CID 79089402

IUPAC3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
SMILESCCCNC(Cc1cc(C)cc(C)c1)CN(C)C
InChIInChI=1S/C16H28N2/c1-6-7-17-16(12-18(4)5)11-15-9-13(2)8-14(3)10-15/h8-10,16-17H,6-7,11-12H2,1-5H3
InChIKeyIYQVLVHLYKRBNL-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.78
Rot. Bonds7

About 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine

3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine (PubChem CID 79089402) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
PubChem CID79089402
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
SMILESCCCNC(Cc1cc(C)cc(C)c1)CN(C)C
InChIInChI=1S/C16H28N2/c1-6-7-17-16(12-18(4)5)11-15-9-13(2)8-14(3)10-15/h8-10,16-17H,6-7,11-12H2,1-5H3
InChIKeyIYQVLVHLYKRBNL-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N-dimethyl-2-N-propyl-3-(2,4,6-trimethylphenyl)propane-1,2-diamine
CID 79088757
3-(3,5-dimethylphenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
CID 79093296
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 61392639
1-(3,5-dimethylphenyl)-N-propylhexan-2-amine
CID 63416565
1-(3,5-dimethylphenyl)-4-ethoxy-N-propylbutan-2-amine
CID 112688283
1-N,1-N-dimethyl-2-N-propyl-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 79093607
3-(5-fluoro-2-methylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 105374110
1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine
CID 61028769
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79093212
1-N,1-N-dimethyl-3-(1-methylpyrazol-3-yl)-2-N-propylpropane-1,2-diamine
CID 82877837
3-(5-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79089490
1-N,1-N-dimethyl-4-phenyl-2-N-propylbutane-1,2-diamine
CID 79089217

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine (CID 79089402) is 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine is CCCNC(Cc1cc(C)cc(C)c1)CN(C)C.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The InChIKey is IYQVLVHLYKRBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-7-17-16(12-18(4)5)11-15-9-13(2)8-14(3)10-15/h8-10,16-17H,6-7,11-12H2,1-5H3.
What are the key properties of 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine is sourced from PubChem (CID 79089402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).