N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine

C14H20N2O3 — CID 115698245

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(C)COCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3/c1-11(2)10-19-9-8-15-12(3)13-4-6-14(7-5-13)16(17)18/h4-7,12,15H,1,8-10H2,2-3H3
InChIKeyVFVODUDMSNZKRT-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.84
Rot. Bonds8

About N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine

N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 115698245) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
PubChem CID115698245
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(C)COCCNC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O3/c1-11(2)10-19-9-8-15-12(3)13-4-6-14(7-5-13)16(17)18/h4-7,12,15H,1,8-10H2,2-3H3
InChIKeyVFVODUDMSNZKRT-UHFFFAOYSA-N
XLogP2.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.84
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-methylprop-2-enoxy)ethyl]-1-phenylethanamine
CID 115698242
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
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
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
N-[3-[1-[2-(2-methylprop-2-enoxy)ethylamino]ethyl]phenyl]acetamide
CID 115894064
1-(3-fluoro-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894167

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine (CID 115698245) is N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine is C=C(C)COCCNC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is VFVODUDMSNZKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11(2)10-19-9-8-15-12(3)13-4-6-14(7-5-13)16(17)18/h4-7,12,15H,1,8-10H2,2-3H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine?
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 264.32 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 115698245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).