2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine

C18H24N4O2 — CID 42956354

IUPAC2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESCCN(CC)C(CNc1ccc([N+](=O)[O-])cn1)Cc1ccccc1
InChIInChI=1S/C18H24N4O2/c1-3-21(4-2)17(12-15-8-6-5-7-9-15)14-20-18-11-10-16(13-19-18)22(23)24/h5-11,13,17H,3-4,12,14H2,1-2H3,(H,19,20)
InChIKeyLADAKCGNDNOPPN-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.35
Rot. Bonds9

About 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine

2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine (PubChem CID 42956354) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine
PubChem CID42956354
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine
SMILESCCN(CC)C(CNc1ccc([N+](=O)[O-])cn1)Cc1ccccc1
InChIInChI=1S/C18H24N4O2/c1-3-21(4-2)17(12-15-8-6-5-7-9-15)14-20-18-11-10-16(13-19-18)22(23)24/h5-11,13,17H,3-4,12,14H2,1-2H3,(H,19,20)
InChIKeyLADAKCGNDNOPPN-UHFFFAOYSA-N
XLogP3.35
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The IUPAC name of 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine (CID 42956354) is 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine is CCN(CC)C(CNc1ccc([N+](=O)[O-])cn1)Cc1ccccc1.
What is the InChIKey of 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine?
The InChIKey is LADAKCGNDNOPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-21(4-2)17(12-15-8-6-5-7-9-15)14-20-18-11-10-16(13-19-18)22(23)24/h5-11,13,17H,3-4,12,14H2,1-2H3,(H,19,20).
What are the key properties of 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine?
2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine has a molecular weight of 328.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-1-N-(5-nitro-2-pyridinyl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 42956354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).