N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine

C13H20N2O3S — CID 106807985

IUPACN-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
SMILESCCC(CCCS(=O)c1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O3S/c1-3-11(14-2)7-6-10-19(18)13-9-5-4-8-12(13)15(16)17/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3
InChIKeyHHHARCJSPYBSKS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.48
Rot. Bonds8

About N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine

N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine (PubChem CID 106807985) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine.

Molecular Properties

Compound NameN-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
PubChem CID106807985
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine
SMILESCCC(CCCS(=O)c1ccccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O3S/c1-3-11(14-2)7-6-10-19(18)13-9-5-4-8-12(13)15(16)17/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3
InChIKeyHHHARCJSPYBSKS-UHFFFAOYSA-N
XLogP2.48
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.48
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

6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
CID 64653936
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
6-(2,6-dichlorophenyl)sulfinyl-N-methylhexan-3-amine
CID 106808065
4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64897816
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine?
The IUPAC name of N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine (CID 106807985) is N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine.
What is the SMILES notation for N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine?
The canonical SMILES for N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine is CCC(CCCS(=O)c1ccccc1[N+](=O)[O-])NC.
What is the InChIKey of N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine?
The InChIKey is HHHARCJSPYBSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-11(14-2)7-6-10-19(18)13-9-5-4-8-12(13)15(16)17/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3.
What are the key properties of N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine?
N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine has a molecular weight of 284.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(2-nitrophenyl)sulfinylhexan-3-amine is sourced from PubChem (CID 106807985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).