3-bromo-2-(methoxymethyl)aniline

C8H10BrNO — CID 43349731

IUPAC3-bromo-2-(methoxymethyl)aniline
SMILESCOCc1c(N)cccc1Br
InChIInChI=1S/C8H10BrNO/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5,10H2,1H3
InChIKeyHUPZHEAJNZJLJR-UHFFFAOYSA-N
MW216.08 g/mol
LogP2.18
Rot. Bonds2

About 3-bromo-2-(methoxymethyl)aniline

3-bromo-2-(methoxymethyl)aniline (PubChem CID 43349731) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)aniline
PubChem CID43349731
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name3-bromo-2-(methoxymethyl)aniline
SMILESCOCc1c(N)cccc1Br
InChIInChI=1S/C8H10BrNO/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5,10H2,1H3
InChIKeyHUPZHEAJNZJLJR-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
3-bromo-2-(hexoxymethyl)aniline
CID 43349811
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
3-bromo-2-[(4-bromophenyl)methoxymethyl]aniline
CID 82828141
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
CID 43351777
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 64746287
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
CID 43349754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)aniline (CID 43349731) is 3-bromo-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)aniline is COCc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(methoxymethyl)aniline?
The InChIKey is HUPZHEAJNZJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5,10H2,1H3.
What are the key properties of 3-bromo-2-(methoxymethyl)aniline?
3-bromo-2-(methoxymethyl)aniline has a molecular weight of 216.08 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)aniline is sourced from PubChem (CID 43349731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).