2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline

C11H14BrNO2 — CID 131160663

IUPAC2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2OCCO2)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8-2-3-10(9(12)6-8)13-7-11-14-4-5-15-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyMWMFKHNIJQTNLP-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.54
Rot. Bonds3

About 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline

2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline (PubChem CID 131160663) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline
PubChem CID131160663
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2OCCO2)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8-2-3-10(9(12)6-8)13-7-11-14-4-5-15-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyMWMFKHNIJQTNLP-UHFFFAOYSA-N
XLogP2.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742
2-bromo-N-(2,2-dimethylcyclopentyl)-4-methylaniline
CID 79864735
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
CID 7452472
2-(2-bromo-4-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 54956732
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
N-benzyl-2-bromo-4-methylaniline
CID 11242845
2-bromo-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106437287
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
2-(2-bromo-4-methylanilino)-N-(2-methylphenyl)acetamide
CID 42070082

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline?
The IUPAC name of 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline (CID 131160663) is 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline.
What is the SMILES notation for 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline?
The canonical SMILES for 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline is Cc1ccc(NCC2OCCO2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline?
The InChIKey is MWMFKHNIJQTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8-2-3-10(9(12)6-8)13-7-11-14-4-5-15-11/h2-3,6,11,13H,4-5,7H2,1H3.
What are the key properties of 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline?
2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline has a molecular weight of 272.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline is sourced from PubChem (CID 131160663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).