N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline

C16H17Br2NOS — CID 43757273

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCCOc1c(Br)cc(Br)cc1CNc1cccc(SC)c1
InChIInChI=1S/C16H17Br2NOS/c1-3-20-16-11(7-12(17)8-15(16)18)10-19-13-5-4-6-14(9-13)21-2/h4-9,19H,3,10H2,1-2H3
InChIKeyNBHRQMDMXHNLAI-UHFFFAOYSA-N
MW431.19 g/mol
LogP5.94
Rot. Bonds6

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline (PubChem CID 43757273) has the molecular formula C16H17Br2NOS and a molecular weight of 431.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline
PubChem CID43757273
Molecular FormulaC16H17Br2NOS
Molecular Weight431.19 g/mol
Exact Mass428.94
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCCOc1c(Br)cc(Br)cc1CNc1cccc(SC)c1
InChIInChI=1S/C16H17Br2NOS/c1-3-20-16-11(7-12(17)8-15(16)18)10-19-13-5-4-6-14(9-13)21-2/h4-9,19H,3,10H2,1-2H3
InChIKeyNBHRQMDMXHNLAI-UHFFFAOYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-5-methylpyridin-3-amine
CID 107584894
5-bromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-fluoroaniline
CID 43777548
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43776849
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776644
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
5-bromo-2-chloro-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 63477755
N-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126127942

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline (CID 43757273) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline is CCOc1c(Br)cc(Br)cc1CNc1cccc(SC)c1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is NBHRQMDMXHNLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NOS/c1-3-20-16-11(7-12(17)8-15(16)18)10-19-13-5-4-6-14(9-13)21-2/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 431.19 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 43757273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).