2-(4-aminobutyl)-5-methylbenzene-1,4-diamine

C11H19N3 — CID 129127389

IUPAC2-(4-aminobutyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(CCCCN)cc1N
InChIInChI=1S/C11H19N3/c1-8-6-11(14)9(7-10(8)13)4-2-3-5-12/h6-7H,2-5,12-14H2,1H3
InChIKeyJSUFUBUPAIZAEG-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.44
Rot. Bonds4

About 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine

2-(4-aminobutyl)-5-methylbenzene-1,4-diamine (PubChem CID 129127389) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(4-aminobutyl)-5-methylbenzene-1,4-diamine
PubChem CID129127389
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name2-(4-aminobutyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(CCCCN)cc1N
InChIInChI=1S/C11H19N3/c1-8-6-11(14)9(7-10(8)13)4-2-3-5-12/h6-7H,2-5,12-14H2,1H3
InChIKeyJSUFUBUPAIZAEG-UHFFFAOYSA-N
XLogP1.44
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine (CID 129127389) is 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine is Cc1cc(N)c(CCCCN)cc1N.
What is the InChIKey of 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine?
The InChIKey is JSUFUBUPAIZAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-8-6-11(14)9(7-10(8)13)4-2-3-5-12/h6-7H,2-5,12-14H2,1H3.
What are the key properties of 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine?
2-(4-aminobutyl)-5-methylbenzene-1,4-diamine has a molecular weight of 193.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 129127389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).