2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline

C16H21N — CID 23239104

IUPAC2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline
SMILESCc1ccc(C)c(C2/C=C\C/C=C\CC2)c1N
InChIInChI=1S/C16H21N/c1-12-10-11-13(2)16(17)15(12)14-8-6-4-3-5-7-9-14/h3-4,7,9-11,14H,5-6,8,17H2,1-2H3/b4-3-,9-7-
InChIKeyAUTPTXSNXHCSKD-DDYVKQNKSA-N
MW227.35 g/mol
LogP4.27
Rot. Bonds1

About 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline

2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline (PubChem CID 23239104) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline.

Molecular Properties

Compound Name2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline
PubChem CID23239104
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline
SMILESCc1ccc(C)c(C2/C=C\C/C=C\CC2)c1N
InChIInChI=1S/C16H21N/c1-12-10-11-13(2)16(17)15(12)14-8-6-4-3-5-7-9-14/h3-4,7,9-11,14H,5-6,8,17H2,1-2H3/b4-3-,9-7-
InChIKeyAUTPTXSNXHCSKD-DDYVKQNKSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclopent-2-en-1-ylbenzene-1,3-diol
CID 130032565
cyclopenta-1,3-diene;4-cyclopent-2-en-1-yl-2,6-dimethylphenol;2,6-dimethylphenol
CID 158380489
3-[(1R)-cyclopent-2-en-1-yl]benzene-1,2-diamine
CID 97303671
1-cyclopent-2-en-1-yl-2-methylbenzene
CID 12699492
(1R)-6-methyl-2,3-dihydro-1H-indene-1,7-diamine
CID 130682325
4-cyclopent-2-en-1-ylbenzene-1,3-diamine
CID 15664016
1-cyclopent-2-en-1-yl-4-fluorobenzene
CID 12699498
2,3,6-trimethylaniline
CID 11958947
3-amino-N-cyclohex-3-en-1-yl-7-methyl-1-benzothiophene-2-carboxamide
CID 107113235
3-amino-2-cyclohexyl-4-methylbenzamide
CID 19091643
2-cyclopent-2-en-1-yl-4-methoxyaniline
CID 13003824
4-cyclohex-2-en-1-ylaniline
CID 3026820

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline?
The IUPAC name of 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline (CID 23239104) is 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline.
What is the SMILES notation for 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline?
The canonical SMILES for 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline is Cc1ccc(C)c(C2/C=C\C/C=C\CC2)c1N.
What is the InChIKey of 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline?
The InChIKey is AUTPTXSNXHCSKD-DDYVKQNKSA-N. The full InChI is InChI=1S/C16H21N/c1-12-10-11-13(2)16(17)15(12)14-8-6-4-3-5-7-9-14/h3-4,7,9-11,14H,5-6,8,17H2,1-2H3/b4-3-,9-7-.
What are the key properties of 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline?
2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline has a molecular weight of 227.35 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-cycloocta-2,5-dien-1-yl]-3,6-dimethylaniline is sourced from PubChem (CID 23239104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).