1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine

C11H16ClN3O2 — CID 84748207

IUPAC1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
SMILESCN(C)C(C)(N)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16ClN3O2/c1-11(13,14(2)3)7-8-4-5-9(12)10(6-8)15(16)17/h4-6H,7,13H2,1-3H3
InChIKeyWYOPXTPDWCWJAJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.03
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine

1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine (PubChem CID 84748207) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
PubChem CID84748207
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
SMILESCN(C)C(C)(N)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16ClN3O2/c1-11(13,14(2)3)7-8-4-5-9(12)10(6-8)15(16)17/h4-6H,7,13H2,1-3H3
InChIKeyWYOPXTPDWCWJAJ-UHFFFAOYSA-N
XLogP2.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
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CID 43350299
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
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N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
1-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine (CID 84748207) is 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine is CN(C)C(C)(N)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine?
The InChIKey is WYOPXTPDWCWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-11(13,14(2)3)7-8-4-5-9(12)10(6-8)15(16)17/h4-6H,7,13H2,1-3H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine?
1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine has a molecular weight of 257.72 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine is sourced from PubChem (CID 84748207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).