5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine

C14H20BrClN2 — CID 114051935

IUPAC5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
SMILESCC1(C)CCCC(Nc2cc(Br)cnc2Cl)CC1
InChIInChI=1S/C14H20BrClN2/c1-14(2)6-3-4-11(5-7-14)18-12-8-10(15)9-17-13(12)16/h8-9,11,18H,3-7H2,1-2H3
InChIKeyFVYWZMQXQDSEEO-UHFFFAOYSA-N
MW331.69 g/mol
LogP5.27
Rot. Bonds2

About 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine

5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine (PubChem CID 114051935) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
PubChem CID114051935
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
SMILESCC1(C)CCCC(Nc2cc(Br)cnc2Cl)CC1
InChIInChI=1S/C14H20BrClN2/c1-14(2)6-3-4-11(5-7-14)18-12-8-10(15)9-17-13(12)16/h8-9,11,18H,3-7H2,1-2H3
InChIKeyFVYWZMQXQDSEEO-UHFFFAOYSA-N
XLogP5.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.69
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine?
The IUPAC name of 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine (CID 114051935) is 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine is CC1(C)CCCC(Nc2cc(Br)cnc2Cl)CC1.
What is the InChIKey of 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine?
The InChIKey is FVYWZMQXQDSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-14(2)6-3-4-11(5-7-14)18-12-8-10(15)9-17-13(12)16/h8-9,11,18H,3-7H2,1-2H3.
What are the key properties of 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine?
5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine has a molecular weight of 331.69 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine is sourced from PubChem (CID 114051935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).