N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine

C13H20N2O4S — CID 63199545

IUPACN-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
SMILESCCCC(Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O4S/c1-4-5-11(14-2)8-10-6-7-12(20(3,18)19)9-13(10)15(16)17/h6-7,9,11,14H,4-5,8H2,1-3H3
InChIKeyDSJJESHCYQGYAD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.93
Rot. Bonds7

About N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine

N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine (PubChem CID 63199545) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
PubChem CID63199545
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
SMILESCCCC(Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O4S/c1-4-5-11(14-2)8-10-6-7-12(20(3,18)19)9-13(10)15(16)17/h6-7,9,11,14H,4-5,8H2,1-3H3
InChIKeyDSJJESHCYQGYAD-UHFFFAOYSA-N
XLogP1.93
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.93
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

1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The IUPAC name of N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine (CID 63199545) is N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine is CCCC(Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NC.
What is the InChIKey of N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The InChIKey is DSJJESHCYQGYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-11(14-2)8-10-6-7-12(20(3,18)19)9-13(10)15(16)17/h6-7,9,11,14H,4-5,8H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine has a molecular weight of 300.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 63199545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).