1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine

C14H21BrN2O3 — CID 81058893

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
SMILESCCOCCN(C)C(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H21BrN2O3/c1-3-18-5-4-17(2)12(8-16)10-6-11(15)14-13(7-10)19-9-20-14/h6-7,12H,3-5,8-9,16H2,1-2H3
InChIKeyBLNZAKGPODZFJK-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.15
Rot. Bonds7

About 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine

1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine (PubChem CID 81058893) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
PubChem CID81058893
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
SMILESCCOCCN(C)C(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H21BrN2O3/c1-3-18-5-4-17(2)12(8-16)10-6-11(15)14-13(7-10)19-9-20-14/h6-7,12H,3-5,8-9,16H2,1-2H3
InChIKeyBLNZAKGPODZFJK-UHFFFAOYSA-N
XLogP2.15
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.15
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

1-(1,3-benzodioxol-5-yl)-N-(3-bromo-4-methoxybenzyl)methanamine
CID 1119858
2-(1,3-benzodioxol-5-yl)-N-(3-bromobenzyl)ethanamine
CID 2053263
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
CID 27657152
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610466
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)methanamine
CID 30612809
5-Bromo-3,4-methylenedioxyamphetamine
CID 43143800
(6-Bromo-1,3-benzodioxol-5-yl)(4-morpholinyl)acetonitrile
CID 383755
[(3-Bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctylamine
CID 2237622
[2-(2H-1,3-benzodioxol-5-yl)ethyl][(3-bromo-4-methoxyphenyl)methyl]amine
CID 3116421
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 7315144
{2-Bromo-4-[(isopropylamino)methyl]-6-methoxyphenoxy}acetonitrile
CID 17155587
[2-Bromo-4-({[2-(dimethylamino)ethyl]amino}methyl)-6-methoxyphenoxy]acetonitrile
CID 25199561

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine (CID 81058893) is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine is CCOCCN(C)C(CN)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The InChIKey is BLNZAKGPODZFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-3-18-5-4-17(2)12(8-16)10-6-11(15)14-13(7-10)19-9-20-14/h6-7,12H,3-5,8-9,16H2,1-2H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine has a molecular weight of 345.24 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 81058893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).