3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline

C16H17Br2NO — CID 63452354

IUPAC3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(12-5-3-6-13(17)9-12)19-16-8-4-7-15(18)14(16)10-20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyBERDZLXNUWXYCB-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.53
Rot. Bonds5

About 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 63452354) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
PubChem CID63452354
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(12-5-3-6-13(17)9-12)19-16-8-4-7-15(18)14(16)10-20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyBERDZLXNUWXYCB-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
N-[1-(3-bromophenyl)ethyl]-2-propoxyaniline
CID 43682326
3-bromo-2-(methoxymethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 61166779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline (CID 63452354) is 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is BERDZLXNUWXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11(12-5-3-6-13(17)9-12)19-16-8-4-7-15(18)14(16)10-20-2/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 399.13 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 63452354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).