N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine

C10H14ClN3O2 — CID 79580674

IUPACN'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-13(5-4-12)7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6H,4-5,7,12H2,1H3
InChIKeyJFJXJEMSKNQGEI-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.64
Rot. Bonds5

About N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine

N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 79580674) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID79580674
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC NameN'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-13(5-4-12)7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6H,4-5,7,12H2,1H3
InChIKeyJFJXJEMSKNQGEI-UHFFFAOYSA-N
XLogP1.64
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.64
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'}

Analyze N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine 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

N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (CID 79580674) is N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is JFJXJEMSKNQGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-13(5-4-12)7-8-6-9(11)2-3-10(8)14(15)16/h2-3,6H,4-5,7,12H2,1H3.
What are the key properties of N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 243.69 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 79580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).