5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine

C14H21ClN2O — CID 114192747

IUPAC5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine
SMILESNc1ncc(Cl)cc1CCCCC1CCOCC1
InChIInChI=1S/C14H21ClN2O/c15-13-9-12(14(16)17-10-13)4-2-1-3-11-5-7-18-8-6-11/h9-11H,1-8H2,(H2,16,17)
InChIKeySZJRIBBIYCVUHV-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.46
Rot. Bonds5

About 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine

5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine (PubChem CID 114192747) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine
PubChem CID114192747
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine
SMILESNc1ncc(Cl)cc1CCCCC1CCOCC1
InChIInChI=1S/C14H21ClN2O/c15-13-9-12(14(16)17-10-13)4-2-1-3-11-5-7-18-8-6-11/h9-11H,1-8H2,(H2,16,17)
InChIKeySZJRIBBIYCVUHV-UHFFFAOYSA-N
XLogP3.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine?
The IUPAC name of 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine (CID 114192747) is 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine is Nc1ncc(Cl)cc1CCCCC1CCOCC1.
What is the InChIKey of 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine?
The InChIKey is SZJRIBBIYCVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c15-13-9-12(14(16)17-10-13)4-2-1-3-11-5-7-18-8-6-11/h9-11H,1-8H2,(H2,16,17).
What are the key properties of 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine?
5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine has a molecular weight of 268.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-(oxan-4-yl)butyl]pyridin-2-amine is sourced from PubChem (CID 114192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).