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

C17H20BrNO — CID 126127933

IUPACN-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCOc1ccc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C17H20BrNO/c1-4-20-17-9-8-14(10-15(17)18)11-19-16-7-5-6-12(2)13(16)3/h5-10,19H,4,11H2,1-3H3
InChIKeyXDUSTRIPCLKVTF-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.08
Rot. Bonds5

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

N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 126127933) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID126127933
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCOc1ccc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C17H20BrNO/c1-4-20-17-9-8-14(10-15(17)18)11-19-16-7-5-6-12(2)13(16)3/h5-10,19H,4,11H2,1-3H3
InChIKeyXDUSTRIPCLKVTF-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126115833
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
2-[4-[(2,3-dimethylanilino)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126259568
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126122980
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline (CID 126127933) is N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline is CCOc1ccc(CNc2cccc(C)c2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is XDUSTRIPCLKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-4-20-17-9-8-14(10-15(17)18)11-19-16-7-5-6-12(2)13(16)3/h5-10,19H,4,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline has a molecular weight of 334.26 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126127933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).