N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline

C16H18BrNO — CID 83140916

IUPACN-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
SMILESCc1cccc(NCCOc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C16H18BrNO/c1-12-4-3-5-14(10-12)18-8-9-19-15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyPHHOTFZPQWYNNO-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.56
Rot. Bonds5

About N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline

N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline (PubChem CID 83140916) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
PubChem CID83140916
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline
SMILESCc1cccc(NCCOc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C16H18BrNO/c1-12-4-3-5-14(10-12)18-8-9-19-15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyPHHOTFZPQWYNNO-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]aniline
CID 63505257
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-methylaniline
CID 63488959
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-fluoroaniline
CID 83141086
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
N-[2-(3,4-dimethylphenoxy)ethyl]-3-fluoroaniline
CID 62571045
formamide;3-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 144783373
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-3-methylaniline
CID 63517337
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
CID 107661398
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline?
The IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline (CID 83140916) is N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline.
What is the SMILES notation for N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline?
The canonical SMILES for N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline is Cc1cccc(NCCOc2ccc(Br)c(C)c2)c1.
What is the InChIKey of N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline?
The InChIKey is PHHOTFZPQWYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12-4-3-5-14(10-12)18-8-9-19-15-6-7-16(17)13(2)11-15/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline?
N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline has a molecular weight of 320.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylphenoxy)ethyl]-3-methylaniline is sourced from PubChem (CID 83140916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).