3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine

C14H24N4O2 — CID 80770797

IUPAC3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC(C)N(CCNc1cccc(N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H24N4O2/c1-10(2)17(11(3)4)9-8-16-13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,8-9,15H2,1-4H3
InChIKeyANYNXWLSNKSGTG-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.71
Rot. Bonds7

About 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine

3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80770797) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
PubChem CID80770797
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC(C)N(CCNc1cccc(N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H24N4O2/c1-10(2)17(11(3)4)9-8-16-13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,8-9,15H2,1-4H3
InChIKeyANYNXWLSNKSGTG-UHFFFAOYSA-N
XLogP2.71
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 80846275
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine (CID 80770797) is 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine is CC(C)N(CCNc1cccc(N)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is ANYNXWLSNKSGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-10(2)17(11(3)4)9-8-16-13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,8-9,15H2,1-4H3.
What are the key properties of 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine?
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80770797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).