2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine

C12H19N3O2 — CID 80765798

IUPAC2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-8-13-10-6-5-7-11(14-9-4-2)12(10)15(16)17/h5-7,13-14H,3-4,8-9H2,1-2H3
InChIKeyBJVSQOJMSNDFJL-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.24
Rot. Bonds7

About 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine (PubChem CID 80765798) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
PubChem CID80765798
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-8-13-10-6-5-7-11(14-9-4-2)12(10)15(16)17/h5-7,13-14H,3-4,8-9H2,1-2H3
InChIKeyBJVSQOJMSNDFJL-UHFFFAOYSA-N
XLogP3.24
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine?
The IUPAC name of 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine (CID 80765798) is 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine.
What is the SMILES notation for 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine?
The canonical SMILES for 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine is CCCNc1cccc(NCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine?
The InChIKey is BJVSQOJMSNDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-8-13-10-6-5-7-11(14-9-4-2)12(10)15(16)17/h5-7,13-14H,3-4,8-9H2,1-2H3.
What are the key properties of 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine?
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine is sourced from PubChem (CID 80765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).