5-but-1-enyl-4-methylbenzene-1,3-diamine

C11H16N2 — CID 54413354

IUPAC5-but-1-enyl-4-methylbenzene-1,3-diamine
SMILESCCC=Cc1cc(N)cc(N)c1C
InChIInChI=1S/C11H16N2/c1-3-4-5-9-6-10(12)7-11(13)8(9)2/h4-7H,3,12-13H2,1-2H3
InChIKeyVVRQWZAUNNPSCO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.58
Rot. Bonds2

About 5-but-1-enyl-4-methylbenzene-1,3-diamine

5-but-1-enyl-4-methylbenzene-1,3-diamine (PubChem CID 54413354) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-but-1-enyl-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-but-1-enyl-4-methylbenzene-1,3-diamine
PubChem CID54413354
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name5-but-1-enyl-4-methylbenzene-1,3-diamine
SMILESCCC=Cc1cc(N)cc(N)c1C
InChIInChI=1S/C11H16N2/c1-3-4-5-9-6-10(12)7-11(13)8(9)2/h4-7H,3,12-13H2,1-2H3
InChIKeyVVRQWZAUNNPSCO-UHFFFAOYSA-N
XLogP2.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-but-1-enyl-4-methylbenzene-1,3-diamine?
The IUPAC name of 5-but-1-enyl-4-methylbenzene-1,3-diamine (CID 54413354) is 5-but-1-enyl-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-but-1-enyl-4-methylbenzene-1,3-diamine?
The canonical SMILES for 5-but-1-enyl-4-methylbenzene-1,3-diamine is CCC=Cc1cc(N)cc(N)c1C.
What is the InChIKey of 5-but-1-enyl-4-methylbenzene-1,3-diamine?
The InChIKey is VVRQWZAUNNPSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-5-9-6-10(12)7-11(13)8(9)2/h4-7H,3,12-13H2,1-2H3.
What are the key properties of 5-but-1-enyl-4-methylbenzene-1,3-diamine?
5-but-1-enyl-4-methylbenzene-1,3-diamine has a molecular weight of 176.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 54413354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).