5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline

C11H16BrNO3 — CID 63697779

IUPAC5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCC(OC)OC
InChIInChI=1S/C11H16BrNO3/c1-14-10-5-4-8(12)6-9(10)13-7-11(15-2)16-3/h4-6,11,13H,7H2,1-3H3
InChIKeySMLVROFVYNXUNC-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.49
Rot. Bonds6

About 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline

5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline (PubChem CID 63697779) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
PubChem CID63697779
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCC(OC)OC
InChIInChI=1S/C11H16BrNO3/c1-14-10-5-4-8(12)6-9(10)13-7-11(15-2)16-3/h4-6,11,13H,7H2,1-3H3
InChIKeySMLVROFVYNXUNC-UHFFFAOYSA-N
XLogP2.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929656
4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63696353
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
5-bromo-2-methoxy-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 63456234
5-bromo-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 61060558
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methoxyaniline
CID 61060847
5-bromo-2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54968048
2-(2-methoxy-5-methylanilino)ethane-1,1-diol
CID 154118802

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline (CID 63697779) is 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline.
What is the SMILES notation for 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The canonical SMILES for 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline is COc1ccc(Br)cc1NCC(OC)OC.
What is the InChIKey of 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The InChIKey is SMLVROFVYNXUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-14-10-5-4-8(12)6-9(10)13-7-11(15-2)16-3/h4-6,11,13H,7H2,1-3H3.
What are the key properties of 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline has a molecular weight of 290.16 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline is sourced from PubChem (CID 63697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).