N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine

C15H25N3O2 — CID 43147574

IUPACN',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-4-17(5-2)12-8-11-16-13(3)14-9-6-7-10-15(14)18(19)20/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3
InChIKeyBMWUCKDTPAKLIH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds9

About N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine

N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine (PubChem CID 43147574) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
PubChem CID43147574
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-4-17(5-2)12-8-11-16-13(3)14-9-6-7-10-15(14)18(19)20/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3
InChIKeyBMWUCKDTPAKLIH-UHFFFAOYSA-N
XLogP2.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N',N'-diethyl-N-(1-naphthalen-1-ylethyl)propane-1,3-diamine
CID 43102399
N',N'-diethyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
CID 43106993
N-ethyl-N-methyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 103916425
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
CID 103906001
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
N-[(2-methylpyrimidin-4-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 61016268

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine (CID 43147574) is N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine is CCN(CC)CCCNC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine?
The InChIKey is BMWUCKDTPAKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-17(5-2)12-8-11-16-13(3)14-9-6-7-10-15(14)18(19)20/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine?
N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 43147574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).