3-cycloheptylaniline

C13H19N — CID 22019641

IUPAC3-cycloheptylaniline
SMILESNc1cccc(C2CCCCCC2)c1
InChIInChI=1S/C13H19N/c14-13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7,14H2
InChIKeyCCOQNNVHFYHBQJ-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.71
Rot. Bonds1

About 3-cycloheptylaniline

3-cycloheptylaniline (PubChem CID 22019641) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-cycloheptylaniline.

Molecular Properties

Compound Name3-cycloheptylaniline
PubChem CID22019641
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-cycloheptylaniline
SMILESNc1cccc(C2CCCCCC2)c1
InChIInChI=1S/C13H19N/c14-13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7,14H2
InChIKeyCCOQNNVHFYHBQJ-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptylaniline?
The IUPAC name of 3-cycloheptylaniline (CID 22019641) is 3-cycloheptylaniline.
What is the SMILES notation for 3-cycloheptylaniline?
The canonical SMILES for 3-cycloheptylaniline is Nc1cccc(C2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptylaniline?
The InChIKey is CCOQNNVHFYHBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c14-13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7,14H2.
What are the key properties of 3-cycloheptylaniline?
3-cycloheptylaniline has a molecular weight of 189.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptylaniline is sourced from PubChem (CID 22019641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).