3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline

C13H17N — CID 155055038

IUPAC3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline
SMILESC=CC(=C(C)C)c1c(C)cccc1N
InChIInChI=1S/C13H17N/c1-5-11(9(2)3)13-10(4)7-6-8-12(13)14/h5-8H,1,14H2,2-4H3
InChIKeyPPQXVPFJKPPMBT-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.56
Rot. Bonds2

About 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline

3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline (PubChem CID 155055038) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline.

Molecular Properties

Compound Name3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline
PubChem CID155055038
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline
SMILESC=CC(=C(C)C)c1c(C)cccc1N
InChIInChI=1S/C13H17N/c1-5-11(9(2)3)13-10(4)7-6-8-12(13)14/h5-8H,1,14H2,2-4H3
InChIKeyPPQXVPFJKPPMBT-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline?
The IUPAC name of 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline (CID 155055038) is 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline.
What is the SMILES notation for 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline?
The canonical SMILES for 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline is C=CC(=C(C)C)c1c(C)cccc1N.
What is the InChIKey of 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline?
The InChIKey is PPQXVPFJKPPMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-11(9(2)3)13-10(4)7-6-8-12(13)14/h5-8H,1,14H2,2-4H3.
What are the key properties of 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline?
3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline has a molecular weight of 187.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline is sourced from PubChem (CID 155055038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).