2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline

C11H10Br2N2S — CID 171219021

IUPAC2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@@H](N)c1ccsc1
InChIInChI=1S/C11H10Br2N2S/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10H,14-15H2/t10-/m0/s1
InChIKeyLDBUAFMWUVOAFT-JTQLQIEISA-N
MW362.09 g/mol
LogP3.90
Rot. Bonds2

About 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline

2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline (PubChem CID 171219021) has the molecular formula C11H10Br2N2S and a molecular weight of 362.09 g/mol. Its IUPAC name is 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline.

Molecular Properties

Compound Name2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline
PubChem CID171219021
Molecular FormulaC11H10Br2N2S
Molecular Weight362.09 g/mol
Exact Mass359.89
IUPAC Name2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@@H](N)c1ccsc1
InChIInChI=1S/C11H10Br2N2S/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10H,14-15H2/t10-/m0/s1
InChIKeyLDBUAFMWUVOAFT-JTQLQIEISA-N
XLogP3.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.90
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

(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine
CID 171204987
(R)-(5-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171220162
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171204988
(S)-(2-bromo-4-methylphenyl)-thiophen-3-ylmethanamine
CID 171221689
(5-bromo-2-ethoxyphenyl)-thiophen-3-ylmethanamine
CID 43464834
(R)-(2-bromo-4,5-dimethoxyphenyl)-thiophen-3-ylmethanamine
CID 171198892
(S)-(3-bromophenyl)-thiophen-3-ylmethanamine
CID 171199224
4-[(S)-amino(thiophen-3-yl)methyl]-2,6-dibromophenol
CID 171200005
(R)-(3-bromophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171218747
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
(S)-(3-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171203703
(S)-thiophen-3-yl-(2,4,5-trifluorophenyl)methanamine
CID 171209924

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline?
The IUPAC name of 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline (CID 171219021) is 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline.
What is the SMILES notation for 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline?
The canonical SMILES for 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline is Nc1c(Br)cc(Br)cc1[C@@H](N)c1ccsc1.
What is the InChIKey of 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline?
The InChIKey is LDBUAFMWUVOAFT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10Br2N2S/c12-7-3-8(11(15)9(13)4-7)10(14)6-1-2-16-5-6/h1-5,10H,14-15H2/t10-/m0/s1.
What are the key properties of 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline?
2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline has a molecular weight of 362.09 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline is sourced from PubChem (CID 171219021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).