1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine

C13H21N3O2 — CID 80784506

IUPAC1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
SMILESCCCCCN(C)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-7-15(3)12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14H,4-7H2,1-3H3
InChIKeyCXCUNOJSERQRIG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.26
Rot. Bonds7

About 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine

1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine (PubChem CID 80784506) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
PubChem CID80784506
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
SMILESCCCCCN(C)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-4-5-6-7-15(3)12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14H,4-7H2,1-3H3
InChIKeyCXCUNOJSERQRIG-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.26
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-butyl-3-chloro-N-methyl-5-nitroaniline
CID 146667663
N'-(3-hydrazinyl-5-nitrophenyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 80909909
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
CID 80821108
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80777284
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine (CID 80784506) is 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine is CCCCCN(C)c1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine?
The InChIKey is CXCUNOJSERQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-6-7-15(3)12-8-11(14-2)9-13(10-12)16(17)18/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine?
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine is sourced from PubChem (CID 80784506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).