(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine

C11H16N2O3S — CID 97241565

IUPAC(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESC[C@H](CNCc1cccc([N+](=O)[O-])c1)[S@@](C)=O
InChIInChI=1S/C11H16N2O3S/c1-9(17(2)16)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-,17-/m1/s1
InChIKeyBCRLWBAEDAPCGP-VVVCHXIZSA-N
MW256.33 g/mol
LogP1.45
Rot. Bonds6

About (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine

(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine (PubChem CID 97241565) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
PubChem CID97241565
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESC[C@H](CNCc1cccc([N+](=O)[O-])c1)[S@@](C)=O
InChIInChI=1S/C11H16N2O3S/c1-9(17(2)16)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-,17-/m1/s1
InChIKeyBCRLWBAEDAPCGP-VVVCHXIZSA-N
XLogP1.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine (CID 97241565) is (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine is C[C@H](CNCc1cccc([N+](=O)[O-])c1)[S@@](C)=O.
What is the InChIKey of (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is BCRLWBAEDAPCGP-VVVCHXIZSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9(17(2)16)7-12-8-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/t9-,17-/m1/s1.
What are the key properties of (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine?
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 256.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 97241565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).