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

C12H18ClN3O2 — CID 63746293

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-15(2)8-4-7-14-9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyFVFAMAKBANOWND-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.29
Rot. Bonds7

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

N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 63746293) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID63746293
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-15(2)8-4-7-14-9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyFVFAMAKBANOWND-UHFFFAOYSA-N
XLogP2.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.29
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'-dimethylethane-1,2-diamine
CID 63746130
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
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
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
(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]-2-cyclohexylethanamine
CID 63745632
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 63746293) is N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FVFAMAKBANOWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-15(2)8-4-7-14-9-10-11(13)5-3-6-12(10)16(17)18/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 271.75 g/mol, XLogP of 2.29, 7 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 63746293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).