4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride

C13H14ClN — CID 71695758

IUPAC4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride
SMILESCl.Nc1ccc(C2C=CC=CC=C2)cc1
InChIInChI=1S/C13H13N.ClH/c14-13-9-7-12(8-10-13)11-5-3-1-2-4-6-11;/h1-11H,14H2;1H
InChIKeyBFTDSHIRMVRZLZ-UHFFFAOYSA-N
MW219.72 g/mol
LogP3.46
Rot. Bonds1

About 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride

4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride (PubChem CID 71695758) has the molecular formula C13H14ClN and a molecular weight of 219.72 g/mol. Its IUPAC name is 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride.

Molecular Properties

Compound Name4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride
PubChem CID71695758
Molecular FormulaC13H14ClN
Molecular Weight219.72 g/mol
Exact Mass219.08
IUPAC Name4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride
SMILESCl.Nc1ccc(C2C=CC=CC=C2)cc1
InChIInChI=1S/C13H13N.ClH/c14-13-9-7-12(8-10-13)11-5-3-1-2-4-6-11;/h1-11H,14H2;1H
InChIKeyBFTDSHIRMVRZLZ-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 53.46
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

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4-(aziridin-2-yl)aniline
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benzene-1,4-diamine;ethane;methane
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arsoric acid;benzene-1,4-diamine
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4-cyclohex-2-en-1-ylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride?
The IUPAC name of 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride (CID 71695758) is 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride.
What is the SMILES notation for 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride?
The canonical SMILES for 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride is Cl.Nc1ccc(C2C=CC=CC=C2)cc1.
What is the InChIKey of 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride?
The InChIKey is BFTDSHIRMVRZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.ClH/c14-13-9-7-12(8-10-13)11-5-3-1-2-4-6-11;/h1-11H,14H2;1H.
What are the key properties of 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride?
4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride has a molecular weight of 219.72 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-2,4,6-trien-1-ylaniline;hydrochloride is sourced from PubChem (CID 71695758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).