3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine

C13H17ClN2 — CID 65174443

IUPAC3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine
SMILESCC1(C)CC(c2cnccc2N)=CC(Cl)C1
InChIInChI=1S/C13H17ClN2/c1-13(2)6-9(5-10(14)7-13)11-8-16-4-3-12(11)15/h3-5,8,10H,6-7H2,1-2H3,(H2,15,16)
InChIKeyMFGXGGVOMQJLJS-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.47
Rot. Bonds1

About 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine

3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine (PubChem CID 65174443) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine
PubChem CID65174443
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine
SMILESCC1(C)CC(c2cnccc2N)=CC(Cl)C1
InChIInChI=1S/C13H17ClN2/c1-13(2)6-9(5-10(14)7-13)11-8-16-4-3-12(11)15/h3-5,8,10H,6-7H2,1-2H3,(H2,15,16)
InChIKeyMFGXGGVOMQJLJS-UHFFFAOYSA-N
XLogP3.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine?
The IUPAC name of 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine (CID 65174443) is 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine.
What is the SMILES notation for 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine?
The canonical SMILES for 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine is CC1(C)CC(c2cnccc2N)=CC(Cl)C1.
What is the InChIKey of 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine?
The InChIKey is MFGXGGVOMQJLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-13(2)6-9(5-10(14)7-13)11-8-16-4-3-12(11)15/h3-5,8,10H,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine?
3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine has a molecular weight of 236.75 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyridin-4-amine is sourced from PubChem (CID 65174443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).