2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate

C11H15N3O4 — CID 83210126

IUPAC2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
SMILESCC(NCCOC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-8(13-6-7-18-11(12)15)9-2-4-10(5-3-9)14(16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,15)
InChIKeyQHCIFXXBNXLZIG-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.34
Rot. Bonds6

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

2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate (PubChem CID 83210126) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
PubChem CID83210126
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
SMILESCC(NCCOC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-8(13-6-7-18-11(12)15)9-2-4-10(5-3-9)14(16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,15)
InChIKeyQHCIFXXBNXLZIG-UHFFFAOYSA-N
XLogP1.34
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.34
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

2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
CID 115698245
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
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
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210959
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
N-(2-methoxyethoxy)-1-(4-nitrophenyl)ethanamine
CID 82714520

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate?
The IUPAC name of 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate (CID 83210126) is 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate.
What is the SMILES notation for 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate?
The canonical SMILES for 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate is CC(NCCOC(N)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate?
The InChIKey is QHCIFXXBNXLZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(13-6-7-18-11(12)15)9-2-4-10(5-3-9)14(16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,15).
What are the key properties of 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate?
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate has a molecular weight of 253.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate is sourced from PubChem (CID 83210126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).