N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline

C13H14BrNOS — CID 28972860

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H14BrNOS/c1-2-16-13-6-4-3-5-12(13)15-8-11-7-10(14)9-17-11/h3-7,9,15H,2,8H2,1H3
InChIKeyLDFHWDJRHAIEJA-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.52
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline

N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline (PubChem CID 28972860) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
PubChem CID28972860
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1cc(Br)cs1
InChIInChI=1S/C13H14BrNOS/c1-2-16-13-6-4-3-5-12(13)15-8-11-7-10(14)9-17-11/h3-7,9,15H,2,8H2,1H3
InChIKeyLDFHWDJRHAIEJA-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-(2-ethoxyphenoxy)butanamide
CID 55801604
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
CID 54864090
N-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 47058897
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
2-ethoxy-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 54883651
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxyaniline
CID 63120786
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
5-[(4-bromothiophen-2-yl)methylamino]naphthalen-1-ol
CID 43743059
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681244

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline (CID 28972860) is N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline is CCOc1ccccc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline?
The InChIKey is LDFHWDJRHAIEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-2-16-13-6-4-3-5-12(13)15-8-11-7-10(14)9-17-11/h3-7,9,15H,2,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline?
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline has a molecular weight of 312.23 g/mol, XLogP of 4.52, 5 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-ethoxyaniline is sourced from PubChem (CID 28972860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).