N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine

C11H16ClN3O2 — CID 63746130

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(2)7-6-13-8-9-10(12)4-3-5-11(9)15(16)17/h3-5,13H,6-8H2,1-2H3
InChIKeyYJTKIDWXMLNXSB-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.90
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine

N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 63746130) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID63746130
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(2)7-6-13-8-9-10(12)4-3-5-11(9)15(16)17/h3-5,13H,6-8H2,1-2H3
InChIKeyYJTKIDWXMLNXSB-UHFFFAOYSA-N
XLogP1.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827170

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 63746130) is N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is YJTKIDWXMLNXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-14(2)7-6-13-8-9-10(12)4-3-5-11(9)15(16)17/h3-5,13H,6-8H2,1-2H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 257.72 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 63746130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).