4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline

C15H14BrCl2N — CID 107788093

IUPAC4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C15H14BrCl2N/c1-9-4-3-5-11(8-9)10(2)19-13-7-6-12(16)14(17)15(13)18/h3-8,10,19H,1-2H3
InChIKeyAIKUTAPTKFXQCQ-UHFFFAOYSA-N
MW359.09 g/mol
LogP6.24
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline

4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 107788093) has the molecular formula C15H14BrCl2N and a molecular weight of 359.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID107788093
Molecular FormulaC15H14BrCl2N
Molecular Weight359.09 g/mol
Exact Mass356.97
IUPAC Name4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C15H14BrCl2N/c1-9-4-3-5-11(8-9)10(2)19-13-7-6-12(16)14(17)15(13)18/h3-8,10,19H,1-2H3
InChIKeyAIKUTAPTKFXQCQ-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.09
LogP ≤ 56.24
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

2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43760260
5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
CID 114259416
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 107787470
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
CID 114001608
5-chloro-N-[1-(3-methylphenyl)ethyl]quinolin-8-amine
CID 63449094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline (CID 107788093) is 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline is Cc1cccc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is AIKUTAPTKFXQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2N/c1-9-4-3-5-11(8-9)10(2)19-13-7-6-12(16)14(17)15(13)18/h3-8,10,19H,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline?
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 359.09 g/mol, XLogP of 6.24, 3 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-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 107788093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).