4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline

C13H17Cl2N3O2 — CID 105418877

IUPAC4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
SMILESCN(C)C1(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17Cl2N3O2/c1-17(2)13(4-3-5-13)8-16-11-6-9(14)10(15)7-12(11)18(19)20/h6-7,16H,3-5,8H2,1-2H3
InChIKeyLSDOPAZTZANGSC-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.80
Rot. Bonds5

About 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline

4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline (PubChem CID 105418877) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
PubChem CID105418877
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
SMILESCN(C)C1(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17Cl2N3O2/c1-17(2)13(4-3-5-13)8-16-11-6-9(14)10(15)7-12(11)18(19)20/h6-7,16H,3-5,8H2,1-2H3
InChIKeyLSDOPAZTZANGSC-UHFFFAOYSA-N
XLogP3.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.80
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-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol
CID 106102476
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 105418908
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
CID 105419101
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
CID 107419088
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-hydrazinyl-2-nitroaniline
CID 83118794

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline (CID 105418877) is 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline is CN(C)C1(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline?
The InChIKey is LSDOPAZTZANGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-17(2)13(4-3-5-13)8-16-11-6-9(14)10(15)7-12(11)18(19)20/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline?
4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline has a molecular weight of 318.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline is sourced from PubChem (CID 105418877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).