2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline

C22H30N2 — CID 144506951

IUPAC2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline
SMILESC=CCC(=C)c1cc(C)cc(C)c1N.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C13H17N.C9H13N/c1-5-6-10(3)12-8-9(2)7-11(4)13(12)14;1-6-4-7(2)9(10)8(3)5-6/h5,7-8H,1,3,6,14H2,2,4H3;4-5H,10H2,1-3H3
InChIKeyLBEHXKLKDMKRCK-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.67
Rot. Bonds3

About 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline

2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline (PubChem CID 144506951) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline.

Molecular Properties

Compound Name2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline
PubChem CID144506951
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline
SMILESC=CCC(=C)c1cc(C)cc(C)c1N.Cc1cc(C)c(N)c(C)c1
InChIInChI=1S/C13H17N.C9H13N/c1-5-6-10(3)12-8-9(2)7-11(4)13(12)14;1-6-4-7(2)9(10)8(3)5-6/h5,7-8H,1,3,6,14H2,2,4H3;4-5H,10H2,1-3H3
InChIKeyLBEHXKLKDMKRCK-UHFFFAOYSA-N
XLogP5.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-prop-1-en-2-ylaniline
CID 144506945
cobalt;2,4,6-trimethylaniline
CID 159454360
1-(2-amino-3,5-dimethylphenyl)ethanone;2,4-dimethyl-6-prop-1-en-2-ylaniline;ethane
CID 144506946
2-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-4,6-dimethylaniline
CID 166676186
3,5-dimethylaniline;2,4,6-trimethylaniline
CID 159725455
1-(2-amino-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 10797797
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
2-(1-aminoprop-2-enyl)-4,6-dimethylaniline
CID 55282340
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
2-ethenyl-1,5-dimethyl-3-prop-1-en-2-ylbenzene
CID 145238081
(2-amino-3,5-dimethylphenyl)-phenylmethanone
CID 70126178
2-ethoxyethyl 2-amino-3,5-dimethylbenzoate
CID 55178460

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline?
The IUPAC name of 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline (CID 144506951) is 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline.
What is the SMILES notation for 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline?
The canonical SMILES for 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline is C=CCC(=C)c1cc(C)cc(C)c1N.Cc1cc(C)c(N)c(C)c1.
What is the InChIKey of 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline?
The InChIKey is LBEHXKLKDMKRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C9H13N/c1-5-6-10(3)12-8-9(2)7-11(4)13(12)14;1-6-4-7(2)9(10)8(3)5-6/h5,7-8H,1,3,6,14H2,2,4H3;4-5H,10H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline?
2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline has a molecular weight of 322.50 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-penta-1,4-dien-2-ylaniline;2,4,6-trimethylaniline is sourced from PubChem (CID 144506951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).