1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine

C14H14BrCl2NS — CID 107792497

IUPAC1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccc(-c2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C14H14BrCl2NS/c1-3-10(18-2)12-7-6-11(19-12)8-4-5-9(15)14(17)13(8)16/h4-7,10,18H,3H2,1-2H3
InChIKeyCZIYUENYOUNZBH-UHFFFAOYSA-N
MW379.15 g/mol
LogP6.15
Rot. Bonds4

About 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine

1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine (PubChem CID 107792497) has the molecular formula C14H14BrCl2NS and a molecular weight of 379.15 g/mol. Its IUPAC name is 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine
PubChem CID107792497
Molecular FormulaC14H14BrCl2NS
Molecular Weight379.15 g/mol
Exact Mass376.94
IUPAC Name1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccc(-c2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C14H14BrCl2NS/c1-3-10(18-2)12-7-6-11(19-12)8-4-5-9(15)14(17)13(8)16/h4-7,10,18H,3H2,1-2H3
InChIKeyCZIYUENYOUNZBH-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.15
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43288164
1-[5-(4-chlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43287778
1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43287933
1-[5-(4-bromo-2-chlorophenyl)thiophen-2-yl]-N-ethylpropan-1-amine
CID 43288275
1-[5-(2-fluoro-5-methylphenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43288239
1-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-N-methylpropan-1-amine
CID 102806864
1-[5-(3-fluoro-2-iodophenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 114260892
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-methylpropan-1-amine
CID 43288150
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-N-methylethanamine
CID 81275271
5-(4-bromo-2,3-dichlorophenyl)thiophene-2-carbaldehyde
CID 107792476
N-methyl-1-[5-(2,4,6-tribromophenyl)thiophen-2-yl]butan-1-amine
CID 43288060
1-[5-(2,6-dibromo-4-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
CID 43288020

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine (CID 107792497) is 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine is CCC(NC)c1ccc(-c2ccc(Br)c(Cl)c2Cl)s1.
What is the InChIKey of 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine?
The InChIKey is CZIYUENYOUNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NS/c1-3-10(18-2)12-7-6-11(19-12)8-4-5-9(15)14(17)13(8)16/h4-7,10,18H,3H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine?
1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine has a molecular weight of 379.15 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2,3-dichlorophenyl)thiophen-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107792497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).