N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

C18H20BrNO4 — CID 122180957

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIInChI=1S/C18H20BrNO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKeyZARWKXFCGDTLHE-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.53
Rot. Bonds7

About N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (PubChem CID 122180957) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
PubChem CID122180957
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
SMILESCOc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIInChI=1S/C18H20BrNO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKeyZARWKXFCGDTLHE-UHFFFAOYSA-N
XLogP3.53
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cimbi-36
CID 9977044
Cimbi-36 C-11
CID 50937472
N-Benzyl 2c-b
CID 10360487
2-(4-bromo-2,5-dimethoxyphenyl)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)ethanamine
CID 122180961
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 122180976
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-methoxy-benzyl)-amine
CID 10385090
25B-Nboh
CID 125181394
N-(4-Bromobenzyl) 2c-b
CID 10342573
[2-(4-Bromo-2,5-dimethoxy-phenyl)-ethyl]-(4-iodo-benzyl)-amine
CID 10435091
2-[[2-(4-Bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol
CID 122180975
2-(1,3-benzodioxol-5-yl)-N-(5-bromo-2-methoxybenzyl)ethanamine
CID 1723436
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 122180970

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine (CID 122180957) is N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
The InChIKey is ZARWKXFCGDTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine has a molecular weight of 394.27 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 122180957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).