1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

C12H14BrCl2N5O — CID 107794145

IUPAC1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H14BrCl2N5O/c1-7(16-5-6-21-2)12-17-18-19-20(12)9-4-3-8(13)10(14)11(9)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyXAYXWSFEIIQWKB-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.03
Rot. Bonds6

About 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 107794145) has the molecular formula C12H14BrCl2N5O and a molecular weight of 395.09 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID107794145
Molecular FormulaC12H14BrCl2N5O
Molecular Weight395.09 g/mol
Exact Mass392.98
IUPAC Name1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1-c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H14BrCl2N5O/c1-7(16-5-6-21-2)12-17-18-19-20(12)9-4-3-8(13)10(14)11(9)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyXAYXWSFEIIQWKB-UHFFFAOYSA-N
XLogP3.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 107794149
1-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103084978
1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103084794
1-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103085480
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886
1-(1-ethyltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085409
N-[1-[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085140
N-[1-[1-(2-bromophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084884
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
N-[1-[1-(2,3-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085956
1-[1-[2-(5-chlorothiophen-2-yl)ethyl]tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 106043176
1-(1-hexan-2-yltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085593

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (CID 107794145) is 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is COCCNC(C)c1nnnn1-c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is XAYXWSFEIIQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2N5O/c1-7(16-5-6-21-2)12-17-18-19-20(12)9-4-3-8(13)10(14)11(9)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 395.09 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 107794145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).