4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine

C13H18N2O3 — CID 170496645

IUPAC4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
SMILESCCOc1ccc([N+](=O)[O-])cc1C=CCCNC
InChIInChI=1S/C13H18N2O3/c1-3-18-13-8-7-12(15(16)17)10-11(13)6-4-5-9-14-2/h4,6-8,10,14H,3,5,9H2,1-2H3
InChIKeyUKNLIBVXPDIQGR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.62
Rot. Bonds7

About 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine

4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170496645) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
PubChem CID170496645
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
SMILESCCOc1ccc([N+](=O)[O-])cc1C=CCCNC
InChIInChI=1S/C13H18N2O3/c1-3-18-13-8-7-12(15(16)17)10-11(13)6-4-5-9-14-2/h4,6-8,10,14H,3,5,9H2,1-2H3
InChIKeyUKNLIBVXPDIQGR-UHFFFAOYSA-N
XLogP2.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
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

9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
CID 170496115
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
CID 950215
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2-decoxy-5-nitrobenzaldehyde
CID 25058968
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine (CID 170496645) is 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine is CCOc1ccc([N+](=O)[O-])cc1C=CCCNC.
What is the InChIKey of 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is UKNLIBVXPDIQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13-8-7-12(15(16)17)10-11(13)6-4-5-9-14-2/h4,6-8,10,14H,3,5,9H2,1-2H3.
What are the key properties of 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine?
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 250.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).