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

C15H25N3O2 — CID 63063149

IUPAC1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
SMILESCCN(CC)CC(C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-4-17(5-2)12-13(3)16-11-10-14-8-6-7-9-15(14)18(19)20/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyRQSKBWYPZGFMIE-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.46
Rot. Bonds9

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

1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine (PubChem CID 63063149) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
PubChem CID63063149
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
SMILESCCN(CC)CC(C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-4-17(5-2)12-13(3)16-11-10-14-8-6-7-9-15(14)18(19)20/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyRQSKBWYPZGFMIE-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
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

N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
CID 63063145
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 51940629
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine (CID 63063149) is 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine is CCN(CC)CC(C)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine?
The InChIKey is RQSKBWYPZGFMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-17(5-2)12-13(3)16-11-10-14-8-6-7-9-15(14)18(19)20/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine?
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine is sourced from PubChem (CID 63063149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).