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

C12H17Br2NOS — CID 60658348

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCSC
InChIInChI=1S/C12H17Br2NOS/c1-3-16-12-9(8-15-4-5-17-2)6-10(13)7-11(12)14/h6-7,15H,3-5,8H2,1-2H3
InChIKeySCLNQPKYFGXWFQ-UHFFFAOYSA-N
MW383.15 g/mol
LogP4.06
Rot. Bonds7

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

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 60658348) has the molecular formula C12H17Br2NOS and a molecular weight of 383.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
PubChem CID60658348
Molecular FormulaC12H17Br2NOS
Molecular Weight383.15 g/mol
Exact Mass380.94
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCSC
InChIInChI=1S/C12H17Br2NOS/c1-3-16-12-9(8-15-4-5-17-2)6-10(13)7-11(12)14/h6-7,15H,3-5,8H2,1-2H3
InChIKeySCLNQPKYFGXWFQ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 54.06
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-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 106042186
N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
CID 141103655
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine (CID 60658348) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine is CCOc1c(Br)cc(Br)cc1CNCCSC.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is SCLNQPKYFGXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NOS/c1-3-16-12-9(8-15-4-5-17-2)6-10(13)7-11(12)14/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 383.15 g/mol, XLogP of 4.06, 7 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]-2-methylsulfanylethanamine is sourced from PubChem (CID 60658348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).