3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

C15H26N4O2 — CID 80772638

IUPAC3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCCN(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H26N4O2/c1-4-16-13-10-14(12-15(11-13)19(20)21)17-8-7-9-18(5-2)6-3/h10-12,16-17H,4-9H2,1-3H3
InChIKeyDPRVRBIXEAJSKY-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds10

About 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80772638) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80772638
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCCN(CC)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H26N4O2/c1-4-16-13-10-14(12-15(11-13)19(20)21)17-8-7-9-18(5-2)6-3/h10-12,16-17H,4-9H2,1-3H3
InChIKeyDPRVRBIXEAJSKY-UHFFFAOYSA-N
XLogP3.17
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 28538897
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80772638) is 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NCCCN(CC)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is DPRVRBIXEAJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-4-16-13-10-14(12-15(11-13)19(20)21)17-8-7-9-18(5-2)6-3/h10-12,16-17H,4-9H2,1-3H3.
What are the key properties of 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80772638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).