4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline

C12H11BrCl2N2S — CID 82840620

IUPAC4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
SMILESNc1c(Cl)cc(CNCc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C12H11BrCl2N2S/c13-11-2-1-8(18-11)6-17-5-7-3-9(14)12(16)10(15)4-7/h1-4,17H,5-6,16H2
InChIKeyUECWUUXKBDEMSH-UHFFFAOYSA-N
MW366.11 g/mol
LogP4.69
Rot. Bonds4

About 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline

4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline (PubChem CID 82840620) has the molecular formula C12H11BrCl2N2S and a molecular weight of 366.11 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
PubChem CID82840620
Molecular FormulaC12H11BrCl2N2S
Molecular Weight366.11 g/mol
Exact Mass363.92
IUPAC Name4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
SMILESNc1c(Cl)cc(CNCc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C12H11BrCl2N2S/c13-11-2-1-8(18-11)6-17-5-7-3-9(14)12(16)10(15)4-7/h1-4,17H,5-6,16H2
InChIKeyUECWUUXKBDEMSH-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-[(benzylamino)methyl]-2,6-dichloroaniline
CID 82833040
4-[[(5-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60744040
N-[(5-bromothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 60744264
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 54900023
2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline
CID 82841230
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
1-(4-bromo-3-methylphenyl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 66472417
2-[[(5-bromothiophen-2-yl)methylamino]methyl]thiophen-3-amine
CID 66386783
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 114137154

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline (CID 82840620) is 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline is Nc1c(Cl)cc(CNCc2ccc(Br)s2)cc1Cl.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline?
The InChIKey is UECWUUXKBDEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2S/c13-11-2-1-8(18-11)6-17-5-7-3-9(14)12(16)10(15)4-7/h1-4,17H,5-6,16H2.
What are the key properties of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline?
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline has a molecular weight of 366.11 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline is sourced from PubChem (CID 82840620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).