4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline

C14H12BrCl2N — CID 114001623

IUPAC4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
SMILESClc1c(Br)ccc(NCCc2ccccc2)c1Cl
InChIInChI=1S/C14H12BrCl2N/c15-11-6-7-12(14(17)13(11)16)18-9-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2
InChIKeyACAQOFCEOYQNBF-UHFFFAOYSA-N
MW345.07 g/mol
LogP5.41
Rot. Bonds4

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

4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline (PubChem CID 114001623) has the molecular formula C14H12BrCl2N and a molecular weight of 345.07 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
PubChem CID114001623
Molecular FormulaC14H12BrCl2N
Molecular Weight345.07 g/mol
Exact Mass342.95
IUPAC Name4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
SMILESClc1c(Br)ccc(NCCc2ccccc2)c1Cl
InChIInChI=1S/C14H12BrCl2N/c15-11-6-7-12(14(17)13(11)16)18-9-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2
InChIKeyACAQOFCEOYQNBF-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.07
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-pyridin-4-ylethyl)aniline
CID 114001741
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
2-bromo-5-iodo-N-(2-phenylethyl)aniline
CID 114258923
4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934
3-bromo-2-methyl-N-(2-phenylethyl)aniline
CID 107629722
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
4-chloro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 115468497
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
4-bromo-2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 107789141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline (CID 114001623) is 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline is Clc1c(Br)ccc(NCCc2ccccc2)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline?
The InChIKey is ACAQOFCEOYQNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N/c15-11-6-7-12(14(17)13(11)16)18-9-8-10-4-2-1-3-5-10/h1-7,18H,8-9H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline?
4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline has a molecular weight of 345.07 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 114001623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).