3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline

C16H16Br2ClNO — CID 82778375

IUPAC3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H16Br2ClNO/c1-10(12-7-6-11(17)8-15(12)19)20-16-5-3-4-14(18)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeySYDIDNCUEHLOER-UHFFFAOYSA-N
MW433.57 g/mol
LogP6.18
Rot. Bonds5

About 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 82778375) has the molecular formula C16H16Br2ClNO and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
PubChem CID82778375
Molecular FormulaC16H16Br2ClNO
Molecular Weight433.57 g/mol
Exact Mass430.93
IUPAC Name3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H16Br2ClNO/c1-10(12-7-6-11(17)8-15(12)19)20-16-5-3-4-14(18)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeySYDIDNCUEHLOER-UHFFFAOYSA-N
XLogP6.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
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
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
2,5-dibromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]aniline
CID 82774723
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
1-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 82773923
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline (CID 82778375) is 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is SYDIDNCUEHLOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2ClNO/c1-10(12-7-6-11(17)8-15(12)19)20-16-5-3-4-14(18)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 433.57 g/mol, XLogP of 6.18, 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-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 82778375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).