N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine

C12H18N2O3S — CID 64653936

IUPACN-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
SMILESCCC(NC)C(C)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-4-10(13-3)9(2)18(17)12-8-6-5-7-11(12)14(15)16/h5-10,13H,4H2,1-3H3
InChIKeyWBDCJYJQAKHNQL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.09
Rot. Bonds6

About N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine

N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine (PubChem CID 64653936) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine.

Molecular Properties

Compound NameN-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
PubChem CID64653936
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
SMILESCCC(NC)C(C)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-4-10(13-3)9(2)18(17)12-8-6-5-7-11(12)14(15)16/h5-10,13H,4H2,1-3H3
InChIKeyWBDCJYJQAKHNQL-UHFFFAOYSA-N
XLogP2.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.09
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

N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807985
3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
CID 61302764
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
N-methyl-3-(2-nitrophenyl)pentan-2-amine
CID 63200576
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
N-ethyl-2-(2-nitrophenyl)pentan-3-amine
CID 55221329
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
N-methyl-1-(2-nitrophenyl)-1-propan-2-ylsulfinylmethanamine
CID 173309722

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine?
The IUPAC name of N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine (CID 64653936) is N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine.
What is the SMILES notation for N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine?
The canonical SMILES for N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine is CCC(NC)C(C)S(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine?
The InChIKey is WBDCJYJQAKHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-10(13-3)9(2)18(17)12-8-6-5-7-11(12)14(15)16/h5-10,13H,4H2,1-3H3.
What are the key properties of N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine?
N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine has a molecular weight of 270.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine is sourced from PubChem (CID 64653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).