N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine

C16H16BrNO2 — CID 43181438

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
SMILESCC(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(13-3-5-14(17)6-4-13)18-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,18H,9-10H2,1H3
InChIKeyVANPAWXCFPGGLD-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine (PubChem CID 43181438) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
PubChem CID43181438
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
SMILESCC(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(13-3-5-14(17)6-4-13)18-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,18H,9-10H2,1H3
InChIKeyVANPAWXCFPGGLD-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
CID 43767444
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine (CID 43181438) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine is CC(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine?
The InChIKey is VANPAWXCFPGGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(13-3-5-14(17)6-4-13)18-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,18H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine has a molecular weight of 334.21 g/mol, XLogP of 4.03, 4 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)-1-(4-bromophenyl)ethanamine is sourced from PubChem (CID 43181438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).