4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline

C13H15N — CID 20624800

IUPAC4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline
SMILESCC1=CC=C(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H15N/c1-10-2-3-12(8-10)9-11-4-6-13(14)7-5-11/h2-7H,8-9,14H2,1H3
InChIKeyARZQGTKIYTULQZ-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.09
Rot. Bonds2

About 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline

4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline (PubChem CID 20624800) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline
PubChem CID20624800
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline
SMILESCC1=CC=C(Cc2ccc(N)cc2)C1
InChIInChI=1S/C13H15N/c1-10-2-3-12(8-10)9-11-4-6-13(14)7-5-11/h2-7H,8-9,14H2,1H3
InChIKeyARZQGTKIYTULQZ-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline (CID 20624800) is 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline is CC1=CC=C(Cc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline?
The InChIKey is ARZQGTKIYTULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-10-2-3-12(8-10)9-11-4-6-13(14)7-5-11/h2-7H,8-9,14H2,1H3.
What are the key properties of 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline?
4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline has a molecular weight of 185.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline is sourced from PubChem (CID 20624800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).