2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine

C12H19N3O2 — CID 154940241

IUPAC2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-3-7-14(8-4-2)10-5-6-11(13)12(9-10)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyGQWWVGVJAQUIAH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.80
Rot. Bonds6

About 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine

2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine (PubChem CID 154940241) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
PubChem CID154940241
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
SMILESCCCN(CCC)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-3-7-14(8-4-2)10-5-6-11(13)12(9-10)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyGQWWVGVJAQUIAH-UHFFFAOYSA-N
XLogP2.80
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
CID 87924364
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
4-butylsulfonyl-2-nitroaniline
CID 135078250
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine?
The IUPAC name of 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine (CID 154940241) is 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine.
What is the SMILES notation for 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine?
The canonical SMILES for 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine is CCCN(CCC)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine?
The InChIKey is GQWWVGVJAQUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-7-14(8-4-2)10-5-6-11(13)12(9-10)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine?
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine is sourced from PubChem (CID 154940241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).