1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

C13H17N3O4S — CID 107272008

IUPAC1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCSC1(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17N3O4S/c1-21-13(5-2-6-13)9-14-8-10-3-4-11(15(17)18)7-12(10)16(19)20/h3-4,7,14H,2,5-6,8-9H2,1H3
InChIKeyYVCBOKZVRAWHRZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.88
Rot. Bonds7

About 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine

1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (PubChem CID 107272008) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
PubChem CID107272008
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
SMILESCSC1(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17N3O4S/c1-21-13(5-2-6-13)9-14-8-10-3-4-11(15(17)18)7-12(10)16(19)20/h3-4,7,14H,2,5-6,8-9H2,1H3
InChIKeyYVCBOKZVRAWHRZ-UHFFFAOYSA-N
XLogP2.88
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide
CID 107271630
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-[(1-methylcyclobutyl)methyl]-1-(2-nitrophenyl)methanamine
CID 103735801
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine (CID 107272008) is 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is CSC1(CNCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
The InChIKey is YVCBOKZVRAWHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-21-13(5-2-6-13)9-14-8-10-3-4-11(15(17)18)7-12(10)16(19)20/h3-4,7,14H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine?
1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine has a molecular weight of 311.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine is sourced from PubChem (CID 107272008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).