2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine

C13H18N2O3 — CID 114264712

IUPAC2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine
SMILESC=CCOCCNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-10-18-11-9-14-8-7-12-5-3-4-6-13(12)15(16)17/h2-6,14H,1,7-11H2
InChIKeyCEZRMGOFALSUKJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.93
Rot. Bonds9

About 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine

2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine (PubChem CID 114264712) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine
PubChem CID114264712
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine
SMILESC=CCOCCNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-10-18-11-9-14-8-7-12-5-3-4-6-13(12)15(16)17/h2-6,14H,1,7-11H2
InChIKeyCEZRMGOFALSUKJ-UHFFFAOYSA-N
XLogP1.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
3-[2-(2-nitrophenyl)ethylamino]propanamide
CID 55146808
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
2-(2-bromo-3-nitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 114048927
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
CID 106255429
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine?
The IUPAC name of 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine (CID 114264712) is 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine.
What is the SMILES notation for 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine?
The canonical SMILES for 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine is C=CCOCCNCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine?
The InChIKey is CEZRMGOFALSUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-10-18-11-9-14-8-7-12-5-3-4-6-13(12)15(16)17/h2-6,14H,1,7-11H2.
What are the key properties of 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine?
2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine has a molecular weight of 250.30 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine is sourced from PubChem (CID 114264712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).