N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine

C13H19BrN2O2S — CID 115660499

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2S/c1-3-19-7-6-10(2)15-9-11-4-5-12(14)13(8-11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyLYARFZHGCRRIBV-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.98
Rot. Bonds8

About N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine

N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 115660499) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
PubChem CID115660499
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2S/c1-3-19-7-6-10(2)15-9-11-4-5-12(14)13(8-11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyLYARFZHGCRRIBV-UHFFFAOYSA-N
XLogP3.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103351098
1-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]propan-2-amine
CID 115660639
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(4-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 43223050
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine (CID 115660499) is N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is LYARFZHGCRRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-3-19-7-6-10(2)15-9-11-4-5-12(14)13(8-11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 347.28 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115660499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).