2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine

C11H16N2O2S — CID 115757471

IUPAC2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCSC(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-9(16-2)7-12-8-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyNDGUADDBWFLAPS-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.44
Rot. Bonds6

About 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine

2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine (PubChem CID 115757471) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
PubChem CID115757471
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCSC(C)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-9(16-2)7-12-8-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyNDGUADDBWFLAPS-UHFFFAOYSA-N
XLogP2.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.44
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

(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine (CID 115757471) is 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine is CSC(C)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The InChIKey is NDGUADDBWFLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9(16-2)7-12-8-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115757471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).