N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine

C11H16ClN3O2 — CID 113285782

IUPACN'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(7-3-6-13)8-9-10(12)4-2-5-11(9)15(16)17/h2,4-5H,3,6-8,13H2,1H3
InChIKeyWWNMPPLPJGQHJL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.03
Rot. Bonds6

About N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine

N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 113285782) 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'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID113285782
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC NameN'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(7-3-6-13)8-9-10(12)4-2-5-11(9)15(16)17/h2,4-5H,3,6-8,13H2,1H3
InChIKeyWWNMPPLPJGQHJL-UHFFFAOYSA-N
XLogP2.03
TPSA72.40 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 ≤ 52.03
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

4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N'-[(2-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61417092
2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (CID 113285782) is N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is WWNMPPLPJGQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-14(7-3-6-13)8-9-10(12)4-2-5-11(9)15(16)17/h2,4-5H,3,6-8,13H2,1H3.
What are the key properties of N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 257.72 g/mol, XLogP of 2.03, 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'-methylpropane-1,3-diamine is sourced from PubChem (CID 113285782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).