4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline

C13H11BrCl2N2 — CID 114001741

IUPAC4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline
SMILESClc1c(Br)ccc(NCCc2ccncc2)c1Cl
InChIInChI=1S/C13H11BrCl2N2/c14-10-1-2-11(13(16)12(10)15)18-8-5-9-3-6-17-7-4-9/h1-4,6-7,18H,5,8H2
InChIKeyPVUCQALJXQMTJF-UHFFFAOYSA-N
MW346.06 g/mol
LogP4.81
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline

4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 114001741) has the molecular formula C13H11BrCl2N2 and a molecular weight of 346.06 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline
PubChem CID114001741
Molecular FormulaC13H11BrCl2N2
Molecular Weight346.06 g/mol
Exact Mass343.95
IUPAC Name4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline
SMILESClc1c(Br)ccc(NCCc2ccncc2)c1Cl
InChIInChI=1S/C13H11BrCl2N2/c14-10-1-2-11(13(16)12(10)15)18-8-5-9-3-6-17-7-4-9/h1-4,6-7,18H,5,8H2
InChIKeyPVUCQALJXQMTJF-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.06
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
CID 114001623
2-bromo-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 60864895
2-bromo-5-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82757124
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
2-chloro-N-(2-pyridin-4-ylethyl)aniline
CID 45156427
2,4,5-trichloro-N-(2-pyridin-4-ylethyl)aniline
CID 60864708
4-chloro-2-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 114255842
2-chloro-4-iodo-N-(2-pyridin-4-ylethyl)aniline
CID 107606595
4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline (CID 114001741) is 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline is Clc1c(Br)ccc(NCCc2ccncc2)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is PVUCQALJXQMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2/c14-10-1-2-11(13(16)12(10)15)18-8-5-9-3-6-17-7-4-9/h1-4,6-7,18H,5,8H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline?
4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 346.06 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 114001741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).