N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine

C13H19BrN2O2S — CID 103351098

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2S/c1-3-19-5-4-10(2)15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeyXPGGUJDAUXPZFU-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.98
Rot. Bonds8

About N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine

N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 103351098) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
PubChem CID103351098
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2S/c1-3-19-5-4-10(2)15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeyXPGGUJDAUXPZFU-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

N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160784
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine (CID 103351098) is N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is XPGGUJDAUXPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-3-19-5-4-10(2)15-9-11-6-12(14)8-13(7-11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine?
N-[(3-bromo-5-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-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 103351098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).