2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline

C17H23N — CID 126498953

IUPAC2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline
SMILESCC1=C(CCc2ccccc2N)C=CCC1(C)C
InChIInChI=1S/C17H23N/c1-13-14(8-6-12-17(13,2)3)10-11-15-7-4-5-9-16(15)18/h4-9H,10-12,18H2,1-3H3
InChIKeyWQBNXIPKHXHZJW-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.50
Rot. Bonds3

About 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline

2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline (PubChem CID 126498953) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline
PubChem CID126498953
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline
SMILESCC1=C(CCc2ccccc2N)C=CCC1(C)C
InChIInChI=1S/C17H23N/c1-13-14(8-6-12-17(13,2)3)10-11-15-7-4-5-9-16(15)18/h4-9H,10-12,18H2,1-3H3
InChIKeyWQBNXIPKHXHZJW-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.50
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-aminoethyl)aniline;ethane
CID 90745291
2-ethyl-6,6-dimethyl-1-phenylcyclohexa-1,3-diene
CID 150694996
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82472251
2-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 175547385
ethane;2-(3-methylbutyl)aniline
CID 143042088
2-[(1-fluorocyclopropyl)methyl]aniline
CID 84717042
2-tetradecylaniline
CID 22218918
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82469730
2-[2-(4-methylpyrimidin-2-yl)ethyl]aniline
CID 82471035
2-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]aniline
CID 82469557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline?
The IUPAC name of 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline (CID 126498953) is 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline is CC1=C(CCc2ccccc2N)C=CCC1(C)C.
What is the InChIKey of 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline?
The InChIKey is WQBNXIPKHXHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-13-14(8-6-12-17(13,2)3)10-11-15-7-4-5-9-16(15)18/h4-9H,10-12,18H2,1-3H3.
What are the key properties of 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline?
2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline has a molecular weight of 241.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,3-trimethylcyclohexa-1,5-dien-1-yl)ethyl]aniline is sourced from PubChem (CID 126498953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).