N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline

C15H14BrNO2 — CID 720553

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
SMILESCc1cc(NCc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C15H14BrNO2/c1-10-6-12(3-4-13(10)16)17-8-11-2-5-14-15(7-11)19-9-18-14/h2-7,17H,8-9H2,1H3
InChIKeyJMCQMZXBTAQHAD-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.10
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline (PubChem CID 720553) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
PubChem CID720553
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
SMILESCc1cc(NCc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C15H14BrNO2/c1-10-6-12(3-4-13(10)16)17-8-11-2-5-14-15(7-11)19-9-18-14/h2-7,17H,8-9H2,1H3
InChIKeyJMCQMZXBTAQHAD-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline (CID 720553) is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline is Cc1cc(NCc2ccc3c(c2)OCO3)ccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline?
The InChIKey is JMCQMZXBTAQHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-6-12(3-4-13(10)16)17-8-11-2-5-14-15(7-11)19-9-18-14/h2-7,17H,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline has a molecular weight of 320.19 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline is sourced from PubChem (CID 720553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).