1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine

C11H16N2O3S — CID 66219193

IUPAC1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CSCC(C)N
InChIInChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-5-10(13(14)15)3-4-11(9)16-2/h3-5,8H,6-7,12H2,1-2H3
InChIKeyIKMLSCVGHXJAIS-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.18
Rot. Bonds6

About 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine

1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine (PubChem CID 66219193) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
PubChem CID66219193
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CSCC(C)N
InChIInChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-5-10(13(14)15)3-4-11(9)16-2/h3-5,8H,6-7,12H2,1-2H3
InChIKeyIKMLSCVGHXJAIS-UHFFFAOYSA-N
XLogP2.18
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929862
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406687
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine (CID 66219193) is 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine is COc1ccc([N+](=O)[O-])cc1CSCC(C)N.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine?
The InChIKey is IKMLSCVGHXJAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-5-10(13(14)15)3-4-11(9)16-2/h3-5,8H,6-7,12H2,1-2H3.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine?
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine has a molecular weight of 256.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66219193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).