2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline

C17H16BrClN2 — CID 143111469

IUPAC2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C1=CC(c2cccc(Br)c2)NCC1
InChIInChI=1S/C17H16BrClN2/c18-13-3-1-2-12(8-13)17-9-11(6-7-21-17)15-10-14(19)4-5-16(15)20/h1-5,8-10,17,21H,6-7,20H2
InChIKeyKGIDMYAZQWZSOV-UHFFFAOYSA-N
MW363.69 g/mol
LogP4.80
Rot. Bonds2

About 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline

2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline (PubChem CID 143111469) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline.

Molecular Properties

Compound Name2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline
PubChem CID143111469
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C1=CC(c2cccc(Br)c2)NCC1
InChIInChI=1S/C17H16BrClN2/c18-13-3-1-2-12(8-13)17-9-11(6-7-21-17)15-10-14(19)4-5-16(15)20/h1-5,8-10,17,21H,6-7,20H2
InChIKeyKGIDMYAZQWZSOV-UHFFFAOYSA-N
XLogP4.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline?
The IUPAC name of 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline (CID 143111469) is 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline.
What is the SMILES notation for 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline?
The canonical SMILES for 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline is Nc1ccc(Cl)cc1C1=CC(c2cccc(Br)c2)NCC1.
What is the InChIKey of 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline?
The InChIKey is KGIDMYAZQWZSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c18-13-3-1-2-12(8-13)17-9-11(6-7-21-17)15-10-14(19)4-5-16(15)20/h1-5,8-10,17,21H,6-7,20H2.
What are the key properties of 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline?
2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline has a molecular weight of 363.69 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromophenyl)-1,2,3,6-tetrahydropyridin-4-yl]-4-chloroaniline is sourced from PubChem (CID 143111469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).