N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine

C13H12BrCl2NOS — CID 63517673

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
SMILESClc1cccc(Cl)c1OCCNCc1cc(Br)cs1
InChIInChI=1S/C13H12BrCl2NOS/c14-9-6-10(19-8-9)7-17-4-5-18-13-11(15)2-1-3-12(13)16/h1-3,6,8,17H,4-5,7H2
InChIKeyRBLSNDBYNBXZGD-UHFFFAOYSA-N
MW381.12 g/mol
LogP4.99
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine (PubChem CID 63517673) has the molecular formula C13H12BrCl2NOS and a molecular weight of 381.12 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
PubChem CID63517673
Molecular FormulaC13H12BrCl2NOS
Molecular Weight381.12 g/mol
Exact Mass378.92
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
SMILESClc1cccc(Cl)c1OCCNCc1cc(Br)cs1
InChIInChI=1S/C13H12BrCl2NOS/c14-9-6-10(19-8-9)7-17-4-5-18-13-11(15)2-1-3-12(13)16/h1-3,6,8,17H,4-5,7H2
InChIKeyRBLSNDBYNBXZGD-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 54.99
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

N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
N-[2-(2,6-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 60690736
N-[(4-bromothiophen-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 63516589
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
1-(4-bromothiophen-2-yl)-N-[(2-chloro-6-methoxyphenyl)methyl]methanamine
CID 115634848
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
CID 60664796
N-[(4-bromothiophen-2-yl)methyl]-2-(2-prop-2-enylphenoxy)ethanamine
CID 63517390
N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289929
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine (CID 63517673) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine is Clc1cccc(Cl)c1OCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine?
The InChIKey is RBLSNDBYNBXZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NOS/c14-9-6-10(19-8-9)7-17-4-5-18-13-11(15)2-1-3-12(13)16/h1-3,6,8,17H,4-5,7H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine has a molecular weight of 381.12 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine is sourced from PubChem (CID 63517673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).