N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide

C12H17N3O3 — CID 43297387

IUPACN-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-9(13-7-8-14-10(2)16)11-3-5-12(6-4-11)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16)
InChIKeyKAXJCHNAIJUEGC-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.38
Rot. Bonds6

About N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide

N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide (PubChem CID 43297387) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
PubChem CID43297387
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-9(13-7-8-14-10(2)16)11-3-5-12(6-4-11)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16)
InChIKeyKAXJCHNAIJUEGC-UHFFFAOYSA-N
XLogP1.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 28684626
N-[2-[[(1R)-1-phenylethyl]amino]ethyl]acetamide
CID 28684616
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747170
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
CID 115698245
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide?
The IUPAC name of N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide (CID 43297387) is N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide is CC(=O)NCCNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide?
The InChIKey is KAXJCHNAIJUEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(13-7-8-14-10(2)16)11-3-5-12(6-4-11)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide?
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide has a molecular weight of 251.29 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide is sourced from PubChem (CID 43297387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).