5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine

C16H28N2 — CID 112648051

IUPAC5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine
SMILESCCC(CC)N(CC(C)C)c1cc(C)cc(N)c1
InChIInChI=1S/C16H28N2/c1-6-15(7-2)18(11-12(3)4)16-9-13(5)8-14(17)10-16/h8-10,12,15H,6-7,11,17H2,1-5H3
InChIKeyARWOSAKQBWOYFJ-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.23
Rot. Bonds6

About 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine

5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine (PubChem CID 112648051) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine
PubChem CID112648051
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine
SMILESCCC(CC)N(CC(C)C)c1cc(C)cc(N)c1
InChIInChI=1S/C16H28N2/c1-6-15(7-2)18(11-12(3)4)16-9-13(5)8-14(17)10-16/h8-10,12,15H,6-7,11,17H2,1-5H3
InChIKeyARWOSAKQBWOYFJ-UHFFFAOYSA-N
XLogP4.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine (CID 112648051) is 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine is CCC(CC)N(CC(C)C)c1cc(C)cc(N)c1.
What is the InChIKey of 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine?
The InChIKey is ARWOSAKQBWOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-15(7-2)18(11-12(3)4)16-9-13(5)8-14(17)10-16/h8-10,12,15H,6-7,11,17H2,1-5H3.
What are the key properties of 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine?
5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine is sourced from PubChem (CID 112648051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).