1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine

C11H16N2O3S — CID 66218983

IUPAC1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCOc1ccc(CSCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-3-4-11(16-2)10(5-9)13(14)15/h3-5,8H,6-7,12H2,1-2H3
InChIKeyINJWGLAMTSZQDT-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.18
Rot. Bonds6

About 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine

1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine (PubChem CID 66218983) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
PubChem CID66218983
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCOc1ccc(CSCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-3-4-11(16-2)10(5-9)13(14)15/h3-5,8H,6-7,12H2,1-2H3
InChIKeyINJWGLAMTSZQDT-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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine (CID 66218983) is 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine is COc1ccc(CSCC(C)N)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine?
The InChIKey is INJWGLAMTSZQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(12)6-17-7-9-3-4-11(16-2)10(5-9)13(14)15/h3-5,8H,6-7,12H2,1-2H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine?
1-[(4-methoxy-3-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-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66218983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).