N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

C11H16ClN3O2 — CID 62084069

IUPACN-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(2)8-4-7-13-11-9(12)5-3-6-10(11)15(16)17/h3,5-6,13H,4,7-8H2,1-2H3
InChIKeyJLAXQOYANYUOCO-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.61
Rot. Bonds6

About N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 62084069) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID62084069
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC NameN-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2/c1-14(2)8-4-7-13-11-9(12)5-3-6-10(11)15(16)17/h3,5-6,13H,4,7-8H2,1-2H3
InChIKeyJLAXQOYANYUOCO-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (CID 62084069) is N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JLAXQOYANYUOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-14(2)8-4-7-13-11-9(12)5-3-6-10(11)15(16)17/h3,5-6,13H,4,7-8H2,1-2H3.
What are the key properties of N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 257.72 g/mol, XLogP of 2.61, 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)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 62084069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).