N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine

C13H20ClN3 — CID 107257793

IUPACN-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine
SMILESClc1cccc(NCCN2CCCCCC2)n1
InChIInChI=1S/C13H20ClN3/c14-12-6-5-7-13(16-12)15-8-11-17-9-3-1-2-4-10-17/h5-7H,1-4,8-11H2,(H,15,16)
InChIKeyZTRRMFHYWODAOV-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.02
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine

N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine (PubChem CID 107257793) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine
PubChem CID107257793
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine
SMILESClc1cccc(NCCN2CCCCCC2)n1
InChIInChI=1S/C13H20ClN3/c14-12-6-5-7-13(16-12)15-8-11-17-9-3-1-2-4-10-17/h5-7H,1-4,8-11H2,(H,15,16)
InChIKeyZTRRMFHYWODAOV-UHFFFAOYSA-N
XLogP3.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine (CID 107257793) is N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine is Clc1cccc(NCCN2CCCCCC2)n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine?
The InChIKey is ZTRRMFHYWODAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c14-12-6-5-7-13(16-12)15-8-11-17-9-3-1-2-4-10-17/h5-7H,1-4,8-11H2,(H,15,16).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine?
N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine has a molecular weight of 253.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-6-chloropyridin-2-amine is sourced from PubChem (CID 107257793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).