N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine

C14H20N2O4 — CID 2299665

IUPACN-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-6-15-7-8-19-9-10-20-14-5-4-12(2)11-13(14)16(17)18/h3-5,11,15H,1,6-10H2,2H3
InChIKeyPLDRRKIEDNGMOB-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.07
Rot. Bonds10

About N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine

N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine (PubChem CID 2299665) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine
PubChem CID2299665
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-6-15-7-8-19-9-10-20-14-5-4-12(2)11-13(14)16(17)18/h3-5,11,15H,1,6-10H2,2H3
InChIKeyPLDRRKIEDNGMOB-UHFFFAOYSA-N
XLogP2.07
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
Zami 1305
CID 51665
Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
N-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]-2-(2-nitrophenoxy)ethanamine
CID 137631359
2-methoxy-5-methyl-N-(4-nitrobenzyl)aniline
CID 775272
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
N-(2-ethoxy-5-nitrobenzyl)ethanamine hydrochloride
CID 2983466
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
N-benzyl-3-(2-nitrophenoxy)-1-propanamine
CID 2181395
1-{2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy}-4-methyl-2-nitrobenzene
CID 2284551

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine (CID 2299665) is N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine is C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine?
The InChIKey is PLDRRKIEDNGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-6-15-7-8-19-9-10-20-14-5-4-12(2)11-13(14)16(17)18/h3-5,11,15H,1,6-10H2,2H3.
What are the key properties of N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine?
N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine has a molecular weight of 280.32 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2299665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).