1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

C13H20BrClN2O — CID 66158220

IUPAC1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H20BrClN2O/c1-17(6-3-7-18-2)13(9-16)11-8-10(15)4-5-12(11)14/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyWMEDNGKVOJNRQX-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.07
Rot. Bonds7

About 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (PubChem CID 66158220) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
PubChem CID66158220
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H20BrClN2O/c1-17(6-3-7-18-2)13(9-16)11-8-10(15)4-5-12(11)14/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyWMEDNGKVOJNRQX-UHFFFAOYSA-N
XLogP3.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-chlorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 66158412
1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 114843150
1-(2-bromo-5-chlorophenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948577
1-(2-bromo-5-chlorophenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 66157032
1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
1-(2-bromo-5-chlorophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)ethane-1,2-diamine
CID 66158415
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(2-bromo-5-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 114077686
1-(2-bromo-5-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 66157436
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(3,5-dimethylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 62984275

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (CID 66158220) is 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is COCCCN(C)C(CN)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The InChIKey is WMEDNGKVOJNRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O/c1-17(6-3-7-18-2)13(9-16)11-8-10(15)4-5-12(11)14/h4-5,8,13H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine has a molecular weight of 335.67 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 66158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).