N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine

C11H15BrN2O3S — CID 114048769

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-18(17)7-3-6-13-8-9-4-2-5-10(11(9)12)14(15)16/h2,4-5,13H,3,6-8H2,1H3
InChIKeyLQHXYMKTWLRFAT-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.22
Rot. Bonds7

About N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine

N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 114048769) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID114048769
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-18(17)7-3-6-13-8-9-4-2-5-10(11(9)12)14(15)16/h2,4-5,13H,3,6-8H2,1H3
InChIKeyLQHXYMKTWLRFAT-UHFFFAOYSA-N
XLogP2.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.22
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-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 114048769) is N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine is CS(=O)CCCNCc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is LQHXYMKTWLRFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-18(17)7-3-6-13-8-9-4-2-5-10(11(9)12)14(15)16/h2,4-5,13H,3,6-8H2,1H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 335.22 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 114048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).