5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine

C17H21ClN2 — CID 107875573

IUPAC5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine
SMILESCC(Cl)c1ccccc1Nc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C17H21ClN2/c1-12(18)14-7-5-6-8-15(14)20-16-10-9-13(11-19-16)17(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyHNEHDJBLLVXTAE-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.42
Rot. Bonds3

About 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine

5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine (PubChem CID 107875573) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine
PubChem CID107875573
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine
SMILESCC(Cl)c1ccccc1Nc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C17H21ClN2/c1-12(18)14-7-5-6-8-15(14)20-16-10-9-13(11-19-16)17(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyHNEHDJBLLVXTAE-UHFFFAOYSA-N
XLogP5.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.42
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 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine?
The IUPAC name of 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine (CID 107875573) is 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine is CC(Cl)c1ccccc1Nc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine?
The InChIKey is HNEHDJBLLVXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12(18)14-7-5-6-8-15(14)20-16-10-9-13(11-19-16)17(2,3)4/h5-12H,1-4H3,(H,19,20).
What are the key properties of 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine?
5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine has a molecular weight of 288.82 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-(1-chloroethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 107875573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).