N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline

C16H16BrNO3 — CID 61168746

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1cccc2c1OCO2
InChIInChI=1S/C16H16BrNO3/c1-19-9-12-13(17)5-3-6-14(12)18-8-11-4-2-7-15-16(11)21-10-20-15/h2-7,18H,8-10H2,1H3
InChIKeySKJRAFHBMVSUSU-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.94
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline

N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline (PubChem CID 61168746) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
PubChem CID61168746
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1cccc2c1OCO2
InChIInChI=1S/C16H16BrNO3/c1-19-9-12-13(17)5-3-6-14(12)18-8-11-4-2-7-15-16(11)21-10-20-15/h2-7,18H,8-10H2,1H3
InChIKeySKJRAFHBMVSUSU-UHFFFAOYSA-N
XLogP3.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
CID 43683316
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 61167368
3-bromo-2-(methoxymethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
CID 61168138
1-(1,3-benzodioxol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82711940
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N-(1-benzofuran-2-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61166186

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline (CID 61168746) is N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline?
The InChIKey is SKJRAFHBMVSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-9-12-13(17)5-3-6-14(12)18-8-11-4-2-7-15-16(11)21-10-20-15/h2-7,18H,8-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline?
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline has a molecular weight of 350.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline is sourced from PubChem (CID 61168746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).