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

C10H13BrN2O2S — CID 60663638

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O2S/c1-16-5-4-12-7-8-2-3-9(11)10(6-8)13(14)15/h2-3,6,12H,4-5,7H2,1H3
InChIKeyMCBSQVOQNMXVJC-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.81
Rot. Bonds6

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

N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 60663638) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
PubChem CID60663638
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O2S/c1-16-5-4-12-7-8-2-3-9(11)10(6-8)13(14)15/h2-3,6,12H,4-5,7H2,1H3
InChIKeyMCBSQVOQNMXVJC-UHFFFAOYSA-N
XLogP2.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.81
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-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699272
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine (CID 60663638) is N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is MCBSQVOQNMXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-16-5-4-12-7-8-2-3-9(11)10(6-8)13(14)15/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine?
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 305.20 g/mol, XLogP of 2.81, 6 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]-2-methylsulfanylethanamine is sourced from PubChem (CID 60663638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).