2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine

C12H20ClN — CID 139296820

IUPAC2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1=CC(Cl)C(C(C)(C)C)N=C1
InChIInChI=1S/C12H20ClN/c1-8(2)9-6-10(13)11(14-7-9)12(3,4)5/h6-8,10-11H,1-5H3
InChIKeyKMEMBKYAXVMQFH-UHFFFAOYSA-N
MW213.75 g/mol
LogP3.68
Rot. Bonds1

About 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine

2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine (PubChem CID 139296820) has the molecular formula C12H20ClN and a molecular weight of 213.75 g/mol. Its IUPAC name is 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine.

Molecular Properties

Compound Name2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine
PubChem CID139296820
Molecular FormulaC12H20ClN
Molecular Weight213.75 g/mol
Exact Mass213.13
IUPAC Name2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1=CC(Cl)C(C(C)(C)C)N=C1
InChIInChI=1S/C12H20ClN/c1-8(2)9-6-10(13)11(14-7-9)12(3,4)5/h6-8,10-11H,1-5H3
InChIKeyKMEMBKYAXVMQFH-UHFFFAOYSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine?
The IUPAC name of 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine (CID 139296820) is 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine.
What is the SMILES notation for 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine?
The canonical SMILES for 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine is CC(C)C1=CC(Cl)C(C(C)(C)C)N=C1.
What is the InChIKey of 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine?
The InChIKey is KMEMBKYAXVMQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN/c1-8(2)9-6-10(13)11(14-7-9)12(3,4)5/h6-8,10-11H,1-5H3.
What are the key properties of 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine?
2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine has a molecular weight of 213.75 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloro-5-propan-2-yl-2,3-dihydropyridine is sourced from PubChem (CID 139296820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).