4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline

C16H18BrNO — CID 28546731

IUPAC4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline
SMILESCCOc1ccccc1CNc1ccc(Br)c(C)c1
InChIInChI=1S/C16H18BrNO/c1-3-19-16-7-5-4-6-13(16)11-18-14-8-9-15(17)12(2)10-14/h4-10,18H,3,11H2,1-2H3
InChIKeyMDGIJPXORGUNKS-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.77
Rot. Bonds5

About 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline

4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline (PubChem CID 28546731) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline
PubChem CID28546731
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline
SMILESCCOc1ccccc1CNc1ccc(Br)c(C)c1
InChIInChI=1S/C16H18BrNO/c1-3-19-16-7-5-4-6-13(16)11-18-14-8-9-15(17)12(2)10-14/h4-10,18H,3,11H2,1-2H3
InChIKeyMDGIJPXORGUNKS-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
4-chloro-N-[(2-ethoxyphenyl)methyl]aniline
CID 900682
N-[(2-ethoxyphenyl)methyl]-3-fluoroaniline
CID 23793082
2-chloro-4-[(2-ethoxyphenyl)methylamino]phenol
CID 107678736
1-N-[(2-ethoxyphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913927
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
N-[(2-ethoxyphenyl)methyl]-3-propoxyaniline
CID 43693650
N-[(2-ethoxyphenyl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 43746372
N-[(2-ethoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231044
N-[(2-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 29274401
N-[(2-bromophenyl)methyl]-3-ethoxyaniline
CID 54865434
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline (CID 28546731) is 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline is CCOc1ccccc1CNc1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline?
The InChIKey is MDGIJPXORGUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-3-19-16-7-5-4-6-13(16)11-18-14-8-9-15(17)12(2)10-14/h4-10,18H,3,11H2,1-2H3.
What are the key properties of 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline?
4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline has a molecular weight of 320.23 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline is sourced from PubChem (CID 28546731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).