N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine

C15H21BrClNOS — CID 79955714

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CSCC(C)(C)C1
InChIInChI=1S/C15H21BrClNOS/c1-4-19-14-12(16)5-10(17)6-13(14)18-11-7-15(2,3)9-20-8-11/h5-6,11,18H,4,7-9H2,1-3H3
InChIKeyNCZZCBJUZIIWMR-UHFFFAOYSA-N
MW378.76 g/mol
LogP5.44
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine

N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine (PubChem CID 79955714) has the molecular formula C15H21BrClNOS and a molecular weight of 378.76 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine
PubChem CID79955714
Molecular FormulaC15H21BrClNOS
Molecular Weight378.76 g/mol
Exact Mass377.02
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine
SMILESCCOc1c(Br)cc(Cl)cc1NC1CSCC(C)(C)C1
InChIInChI=1S/C15H21BrClNOS/c1-4-19-14-12(16)5-10(17)6-13(14)18-11-7-15(2,3)9-20-8-11/h5-6,11,18H,4,7-9H2,1-3H3
InChIKeyNCZZCBJUZIIWMR-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 43690709
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CID 63432002
N-(3-bromo-5-chloro-2-ethoxyphenyl)pyrrolidin-3-amine
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N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
CID 54982002
3-bromo-5-chloro-2-ethoxy-N-(3-methoxycyclohexyl)aniline
CID 106871709
1-[4-(3-bromo-5-chloro-2-ethoxyanilino)piperidin-1-yl]ethanone
CID 43782635
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
3-bromo-5-chloro-N-(1-cyclohexylethyl)-2-ethoxyaniline
CID 43782643
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43690803
N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79958221
N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
CID 43689268
N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
CID 79958215

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine (CID 79955714) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine is CCOc1c(Br)cc(Cl)cc1NC1CSCC(C)(C)C1.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine?
The InChIKey is NCZZCBJUZIIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNOS/c1-4-19-14-12(16)5-10(17)6-13(14)18-11-7-15(2,3)9-20-8-11/h5-6,11,18H,4,7-9H2,1-3H3.
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine has a molecular weight of 378.76 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).