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

C15H15BrClN — CID 81264080

IUPAC2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H15BrClN/c1-10-4-3-5-12(8-10)11(2)18-15-7-6-13(17)9-14(15)16/h3-9,11,18H,1-2H3
InChIKeyAXTXUVUOJBEXLG-UHFFFAOYSA-N
MW324.65 g/mol
LogP5.58
Rot. Bonds3

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

2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 81264080) has the molecular formula C15H15BrClN and a molecular weight of 324.65 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID81264080
Molecular FormulaC15H15BrClN
Molecular Weight324.65 g/mol
Exact Mass323.01
IUPAC Name2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H15BrClN/c1-10-4-3-5-12(8-10)11(2)18-15-7-6-13(17)9-14(15)16/h3-9,11,18H,1-2H3
InChIKeyAXTXUVUOJBEXLG-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
3-[1-(2-bromo-4-chloroanilino)ethyl]phenol
CID 81263630
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093
4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43760260
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2-bromo-5-chloro-N-[1-(3-chlorophenyl)ethyl]-4-methylaniline
CID 104723041
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
2-bromo-4-chloro-N-propan-2-ylaniline
CID 58692387
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
2-bromo-4-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 81263735
5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
CID 114259416
N-[1-(3-bromophenyl)ethyl]-4-chloro-2-(trifluoromethyl)aniline
CID 43093498

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline (CID 81264080) is 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline is Cc1cccc(C(C)Nc2ccc(Cl)cc2Br)c1.
What is the InChIKey of 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is AXTXUVUOJBEXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN/c1-10-4-3-5-12(8-10)11(2)18-15-7-6-13(17)9-14(15)16/h3-9,11,18H,1-2H3.
What are the key properties of 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline?
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 324.65 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 81264080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).