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

C12H18N2O2S — CID 63965278

IUPAC2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCSCC(C)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-10(9-17-2)7-13-8-11-4-3-5-12(6-11)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyXZGPICCJQINDTB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.68
Rot. Bonds7

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

2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine (PubChem CID 63965278) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
PubChem CID63965278
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCSCC(C)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-10(9-17-2)7-13-8-11-4-3-5-12(6-11)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyXZGPICCJQINDTB-UHFFFAOYSA-N
XLogP2.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.68
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

1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 63981267
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
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
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine (CID 63965278) is 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine is CSCC(C)CNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is XZGPICCJQINDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(9-17-2)7-13-8-11-4-3-5-12(6-11)14(15)16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine?
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 254.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 63965278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).