2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene

C20H23N — CID 144960325

IUPAC2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene
SMILESCCc1ccc(C)cc1.Nc1ccccc1C1=CC=CC1
InChIInChI=1S/C11H11N.C9H12/c12-11-8-4-3-7-10(11)9-5-1-2-6-9;1-3-9-6-4-8(2)5-7-9/h1-5,7-8H,6,12H2;4-7H,3H2,1-2H3
InChIKeyXSFMQOQLYAJLQM-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.17
Rot. Bonds2

About 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene

2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene (PubChem CID 144960325) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene.

Molecular Properties

Compound Name2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene
PubChem CID144960325
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene
SMILESCCc1ccc(C)cc1.Nc1ccccc1C1=CC=CC1
InChIInChI=1S/C11H11N.C9H12/c12-11-8-4-3-7-10(11)9-5-1-2-6-9;1-3-9-6-4-8(2)5-7-9/h1-5,7-8H,6,12H2;4-7H,3H2,1-2H3
InChIKeyXSFMQOQLYAJLQM-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethylphenyl)phenyl]aniline
CID 150274676
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
1-ethyl-4-methylbenzene;propane
CID 144580802
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
1,2-di(cyclopenta-1,3-dien-1-yl)-3-methylbenzene
CID 18328507
2-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]aniline
CID 60707088
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]aniline
CID 60707173
2-[4-(4-methylphenyl)phenyl]aniline
CID 154563208
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene?
The IUPAC name of 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene (CID 144960325) is 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene.
What is the SMILES notation for 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene?
The canonical SMILES for 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene is CCc1ccc(C)cc1.Nc1ccccc1C1=CC=CC1.
What is the InChIKey of 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene?
The InChIKey is XSFMQOQLYAJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.C9H12/c12-11-8-4-3-7-10(11)9-5-1-2-6-9;1-3-9-6-4-8(2)5-7-9/h1-5,7-8H,6,12H2;4-7H,3H2,1-2H3.
What are the key properties of 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene?
2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene has a molecular weight of 277.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,3-dien-1-ylaniline;1-ethyl-4-methylbenzene is sourced from PubChem (CID 144960325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).